2-amino-3-methylheptadecan-2-ol

C18H39NO — CID 88695872

IUPAC2-amino-3-methylheptadecan-2-ol
SMILESCCCCCCCCCCCCCCC(C)C(C)(N)O
InChIInChI=1S/C18H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(3,19)20/h17,20H,4-16,19H2,1-3H3
InChIKeyKWQIURPSNAARQY-UHFFFAOYSA-N
MW285.52 g/mol
LogP5.38
Rot. Bonds14

About 2-amino-3-methylheptadecan-2-ol

2-amino-3-methylheptadecan-2-ol (PubChem CID 88695872) has the molecular formula C18H39NO and a molecular weight of 285.52 g/mol. Its IUPAC name is 2-amino-3-methylheptadecan-2-ol.

Molecular Properties

Compound Name2-amino-3-methylheptadecan-2-ol
PubChem CID88695872
Molecular FormulaC18H39NO
Molecular Weight285.52 g/mol
Exact Mass285.30
IUPAC Name2-amino-3-methylheptadecan-2-ol
SMILESCCCCCCCCCCCCCCC(C)C(C)(N)O
InChIInChI=1S/C18H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(3,19)20/h17,20H,4-16,19H2,1-3H3
InChIKeyKWQIURPSNAARQY-UHFFFAOYSA-N
XLogP5.38
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.52
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylhexadecan-2-amine
CID 87479269
3-methylheptadecane-2,2-diamine
CID 141040528
2,3-dimethylnonan-2-amine;hydrofluoride
CID 173042328
2-aminosulfanyl-3-methylpentadecan-2-ol
CID 175094628
11,12-dimethylheptacosan-11-amine
CID 174255229
3-methyl-2-phosphanylpentadecan-2-ol;hydrochloride
CID 173417592
2,2,3-trimethylundecane
CID 21285055
2,3-dimethylundecan-2-amine;sulfuric acid
CID 170436301
acetic acid;2,3-dimethylundecan-2-amine
CID 173175122
3-ethyl-4-methylicosan-3-amine
CID 88992847
4-methyldodecane-3,3-diol
CID 152575890
2-(2,3-dimethyldecan-2-yloxy)-2,3-dimethyldecane
CID 18444100

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylheptadecan-2-ol?
The IUPAC name of 2-amino-3-methylheptadecan-2-ol (CID 88695872) is 2-amino-3-methylheptadecan-2-ol.
What is the SMILES notation for 2-amino-3-methylheptadecan-2-ol?
The canonical SMILES for 2-amino-3-methylheptadecan-2-ol is CCCCCCCCCCCCCCC(C)C(C)(N)O.
What is the InChIKey of 2-amino-3-methylheptadecan-2-ol?
The InChIKey is KWQIURPSNAARQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(3,19)20/h17,20H,4-16,19H2,1-3H3.
What are the key properties of 2-amino-3-methylheptadecan-2-ol?
2-amino-3-methylheptadecan-2-ol has a molecular weight of 285.52 g/mol, XLogP of 5.38, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylheptadecan-2-ol is sourced from PubChem (CID 88695872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).