1,1,1-triamino-3-(azocan-2-yl)-2-methylbutane-2,3-diol

C12H28N4O2 — CID 142662822

IUPAC1,1,1-triamino-3-(azocan-2-yl)-2-methylbutane-2,3-diol
SMILESCC(O)(C1CCCCCCN1)C(C)(O)C(N)(N)N
InChIInChI=1S/C12H28N4O2/c1-10(17,11(2,18)12(13,14)15)9-7-5-3-4-6-8-16-9/h9,16-18H,3-8,13-15H2,1-2H3
InChIKeyGOUIYFYPTMDPEB-UHFFFAOYSA-N
MW260.38 g/mol
LogP-1.06
Rot. Bonds3

About 1,1,1-triamino-3-(azocan-2-yl)-2-methylbutane-2,3-diol

1,1,1-triamino-3-(azocan-2-yl)-2-methylbutane-2,3-diol (PubChem CID 142662822) has the molecular formula C12H28N4O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 1,1,1-triamino-3-(azocan-2-yl)-2-methylbutane-2,3-diol.

Molecular Properties

Compound Name1,1,1-triamino-3-(azocan-2-yl)-2-methylbutane-2,3-diol
PubChem CID142662822
Molecular FormulaC12H28N4O2
Molecular Weight260.38 g/mol
Exact Mass260.22
IUPAC Name1,1,1-triamino-3-(azocan-2-yl)-2-methylbutane-2,3-diol
SMILESCC(O)(C1CCCCCCN1)C(C)(O)C(N)(N)N
InChIInChI=1S/C12H28N4O2/c1-10(17,11(2,18)12(13,14)15)9-7-5-3-4-6-8-16-9/h9,16-18H,3-8,13-15H2,1-2H3
InChIKeyGOUIYFYPTMDPEB-UHFFFAOYSA-N
XLogP-1.06
TPSA130.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.38
LogP ≤ 5-1.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-2-ylpropan-2-amine
CID 55284786
2-[(2R)-pyrrolidin-2-yl]propan-2-ol
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2-(azepan-2-yl)-1,1-dimethoxypropan-2-ol
CID 66037888
(2R)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol
CID 138485633
2-(2-methylbutan-2-yl)azepane
CID 62677449
1-(azetidin-3-yl)-1-piperidin-2-ylethanol
CID 131162758
1-chloro-1-pyrrolidin-2-ylethanol
CID 126542181
2-tert-butylpiperidine;sulfuric acid
CID 175316087
(2S)-2-(trifluoromethyl)azepane
CID 52810921
2-(azepan-2-yl)-2-fluoro-3,3-dimethylbutan-1-amine
CID 112566608
2-(2-methylbutan-2-yl)piperidine
CID 118553273
2-(azepan-2-yl)-4-(2-methylpropylamino)butan-2-ol
CID 66001683

Frequently Asked Questions

What is the IUPAC name of 1,1,1-triamino-3-(azocan-2-yl)-2-methylbutane-2,3-diol?
The IUPAC name of 1,1,1-triamino-3-(azocan-2-yl)-2-methylbutane-2,3-diol (CID 142662822) is 1,1,1-triamino-3-(azocan-2-yl)-2-methylbutane-2,3-diol.
What is the SMILES notation for 1,1,1-triamino-3-(azocan-2-yl)-2-methylbutane-2,3-diol?
The canonical SMILES for 1,1,1-triamino-3-(azocan-2-yl)-2-methylbutane-2,3-diol is CC(O)(C1CCCCCCN1)C(C)(O)C(N)(N)N.
What is the InChIKey of 1,1,1-triamino-3-(azocan-2-yl)-2-methylbutane-2,3-diol?
The InChIKey is GOUIYFYPTMDPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O2/c1-10(17,11(2,18)12(13,14)15)9-7-5-3-4-6-8-16-9/h9,16-18H,3-8,13-15H2,1-2H3.
What are the key properties of 1,1,1-triamino-3-(azocan-2-yl)-2-methylbutane-2,3-diol?
1,1,1-triamino-3-(azocan-2-yl)-2-methylbutane-2,3-diol has a molecular weight of 260.38 g/mol, XLogP of -1.06, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-triamino-3-(azocan-2-yl)-2-methylbutane-2,3-diol is sourced from PubChem (CID 142662822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).