3-amino-2-benzyltetradecane-1,1-diol

C21H37NO2 — CID 67318638

IUPAC3-amino-2-benzyltetradecane-1,1-diol
SMILESCCCCCCCCCCCC(N)C(Cc1ccccc1)C(O)O
InChIInChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-9-13-16-20(22)19(21(23)24)17-18-14-11-10-12-15-18/h10-12,14-15,19-21,23-24H,2-9,13,16-17,22H2,1H3
InChIKeyVKYGPLDBZWKBLR-UHFFFAOYSA-N
MW335.53 g/mol
LogP4.40
Rot. Bonds14

About 3-amino-2-benzyltetradecane-1,1-diol

3-amino-2-benzyltetradecane-1,1-diol (PubChem CID 67318638) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is 3-amino-2-benzyltetradecane-1,1-diol.

Molecular Properties

Compound Name3-amino-2-benzyltetradecane-1,1-diol
PubChem CID67318638
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name3-amino-2-benzyltetradecane-1,1-diol
SMILESCCCCCCCCCCCC(N)C(Cc1ccccc1)C(O)O
InChIInChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-9-13-16-20(22)19(21(23)24)17-18-14-11-10-12-15-18/h10-12,14-15,19-21,23-24H,2-9,13,16-17,22H2,1H3
InChIKeyVKYGPLDBZWKBLR-UHFFFAOYSA-N
XLogP4.40
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-2-benzyltetradecane-1,1-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-2-amino-1-phenyloctadecan-3-ol
CID 118735812
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
2-benzyltetradecylbenzene
CID 22920205
7-octadecyl-1-phenylpentacosan-2-ol
CID 162497246
2-amino-1-phenyloctan-1-ol;hydrochloride
CID 138400765
2-methyl-1-phenyltetradecan-3-ol;hydrate
CID 173347610
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
2-benzyloctadecan-1-ol
CID 67814123
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid
CID 90655730
2-bromotridecylbenzene
CID 65427778
dichloro(1-phenylpentadecan-2-yl)silane
CID 173437721

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-benzyltetradecane-1,1-diol?
The IUPAC name of 3-amino-2-benzyltetradecane-1,1-diol (CID 67318638) is 3-amino-2-benzyltetradecane-1,1-diol.
What is the SMILES notation for 3-amino-2-benzyltetradecane-1,1-diol?
The canonical SMILES for 3-amino-2-benzyltetradecane-1,1-diol is CCCCCCCCCCCC(N)C(Cc1ccccc1)C(O)O.
What is the InChIKey of 3-amino-2-benzyltetradecane-1,1-diol?
The InChIKey is VKYGPLDBZWKBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-9-13-16-20(22)19(21(23)24)17-18-14-11-10-12-15-18/h10-12,14-15,19-21,23-24H,2-9,13,16-17,22H2,1H3.
What are the key properties of 3-amino-2-benzyltetradecane-1,1-diol?
3-amino-2-benzyltetradecane-1,1-diol has a molecular weight of 335.53 g/mol, XLogP of 4.40, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-benzyltetradecane-1,1-diol is sourced from PubChem (CID 67318638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).