2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine

C35H77N11O6 — CID 172936205

IUPAC2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine
SMILESC/C(=N\O)[C@@H](C)NCC(C)(C)CN[C@H](C)/C(C)=N/O.C/C(=N\O)[C@H](C)NCC(C)(C)CN[C@@H](C)/C(C)=N/O.CC(=O)/C(C)=N/O.CC(C)(CN)CN
InChIInChI=1S/2C13H28N4O2.C5H14N2.C4H7NO2/c2*1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19;1-5(2,3-6)4-7;1-3(5-7)4(2)6/h2*9-10,14-15,18-19H,7-8H2,1-6H3;3-4,6-7H2,1-2H3;7H,1-2H3/b2*16-11+,17-12+;;5-3+/t2*9-,10-;;/m10../s1
InChIKeyQTTJSMNDCYJSEO-OVYOLJAYSA-N
MW748.07 g/mol
LogP3.69
Rot. Bonds19

About 2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine

2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine (PubChem CID 172936205) has the molecular formula C35H77N11O6 and a molecular weight of 748.07 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine
PubChem CID172936205
Molecular FormulaC35H77N11O6
Molecular Weight748.07 g/mol
Exact Mass747.61
IUPAC Name2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine
SMILESC/C(=N\O)[C@@H](C)NCC(C)(C)CN[C@H](C)/C(C)=N/O.C/C(=N\O)[C@H](C)NCC(C)(C)CN[C@@H](C)/C(C)=N/O.CC(=O)/C(C)=N/O.CC(C)(CN)CN
InChIInChI=1S/2C13H28N4O2.C5H14N2.C4H7NO2/c2*1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19;1-5(2,3-6)4-7;1-3(5-7)4(2)6/h2*9-10,14-15,18-19H,7-8H2,1-6H3;3-4,6-7H2,1-2H3;7H,1-2H3/b2*16-11+,17-12+;;5-3+/t2*9-,10-;;/m10../s1
InChIKeyQTTJSMNDCYJSEO-OVYOLJAYSA-N
XLogP3.69
TPSA280.18 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.07
LogP ≤ 53.69
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine?
The IUPAC name of 2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine (CID 172936205) is 2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine?
The canonical SMILES for 2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine is C/C(=N\O)[C@@H](C)NCC(C)(C)CN[C@H](C)/C(C)=N/O.C/C(=N\O)[C@H](C)NCC(C)(C)CN[C@@H](C)/C(C)=N/O.CC(=O)/C(C)=N/O.CC(C)(CN)CN.
What is the InChIKey of 2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine?
The InChIKey is QTTJSMNDCYJSEO-OVYOLJAYSA-N. The full InChI is InChI=1S/2C13H28N4O2.C5H14N2.C4H7NO2/c2*1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19;1-5(2,3-6)4-7;1-3(5-7)4(2)6/h2*9-10,14-15,18-19H,7-8H2,1-6H3;3-4,6-7H2,1-2H3;7H,1-2H3/b2*16-11+,17-12+;;5-3+/t2*9-,10-;;/m10../s1.
What are the key properties of 2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine?
2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine has a molecular weight of 748.07 g/mol, XLogP of 3.69, 19 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diamine;(3E)-3-hydroxyiminobutan-2-one;(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 172936205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).