N'-(3,3-dimethylbutan-2-yl)-N'-methyl-N-prop-2-enylethane-1,2-diamine

C12H26N2 — CID 62553847

IUPACN'-(3,3-dimethylbutan-2-yl)-N'-methyl-N-prop-2-enylethane-1,2-diamine
SMILESC=CCNCCN(C)C(C)C(C)(C)C
InChIInChI=1S/C12H26N2/c1-7-8-13-9-10-14(6)11(2)12(3,4)5/h7,11,13H,1,8-10H2,2-6H3
InChIKeyVUNXYUFEXAPALX-UHFFFAOYSA-N
MW198.35 g/mol
LogP2.13
Rot. Bonds6

About N'-(3,3-dimethylbutan-2-yl)-N'-methyl-N-prop-2-enylethane-1,2-diamine

N'-(3,3-dimethylbutan-2-yl)-N'-methyl-N-prop-2-enylethane-1,2-diamine (PubChem CID 62553847) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is N'-(3,3-dimethylbutan-2-yl)-N'-methyl-N-prop-2-enylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3,3-dimethylbutan-2-yl)-N'-methyl-N-prop-2-enylethane-1,2-diamine
PubChem CID62553847
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC NameN'-(3,3-dimethylbutan-2-yl)-N'-methyl-N-prop-2-enylethane-1,2-diamine
SMILESC=CCNCCN(C)C(C)C(C)(C)C
InChIInChI=1S/C12H26N2/c1-7-8-13-9-10-14(6)11(2)12(3,4)5/h7,11,13H,1,8-10H2,2-6H3
InChIKeyVUNXYUFEXAPALX-UHFFFAOYSA-N
XLogP2.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3,3-dimethylbutan-2-yl)-N'-methyl-N-prop-2-enylethane-1,2-diamine?
The IUPAC name of N'-(3,3-dimethylbutan-2-yl)-N'-methyl-N-prop-2-enylethane-1,2-diamine (CID 62553847) is N'-(3,3-dimethylbutan-2-yl)-N'-methyl-N-prop-2-enylethane-1,2-diamine.
What is the SMILES notation for N'-(3,3-dimethylbutan-2-yl)-N'-methyl-N-prop-2-enylethane-1,2-diamine?
The canonical SMILES for N'-(3,3-dimethylbutan-2-yl)-N'-methyl-N-prop-2-enylethane-1,2-diamine is C=CCNCCN(C)C(C)C(C)(C)C.
What is the InChIKey of N'-(3,3-dimethylbutan-2-yl)-N'-methyl-N-prop-2-enylethane-1,2-diamine?
The InChIKey is VUNXYUFEXAPALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2/c1-7-8-13-9-10-14(6)11(2)12(3,4)5/h7,11,13H,1,8-10H2,2-6H3.
What are the key properties of N'-(3,3-dimethylbutan-2-yl)-N'-methyl-N-prop-2-enylethane-1,2-diamine?
N'-(3,3-dimethylbutan-2-yl)-N'-methyl-N-prop-2-enylethane-1,2-diamine has a molecular weight of 198.35 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,3-dimethylbutan-2-yl)-N'-methyl-N-prop-2-enylethane-1,2-diamine is sourced from PubChem (CID 62553847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).