5-[(4-nonylphenyl)methylamino]pentane-2,3-diol

C21H37NO2 — CID 70951462

IUPAC5-[(4-nonylphenyl)methylamino]pentane-2,3-diol
SMILESCCCCCCCCCc1ccc(CNCCC(O)C(C)O)cc1
InChIInChI=1S/C21H37NO2/c1-3-4-5-6-7-8-9-10-19-11-13-20(14-12-19)17-22-16-15-21(24)18(2)23/h11-14,18,21-24H,3-10,15-17H2,1-2H3
InChIKeyMNCBCCLWXZUEOV-UHFFFAOYSA-N
MW335.53 g/mol
LogP4.20
Rot. Bonds14

About 5-[(4-nonylphenyl)methylamino]pentane-2,3-diol

5-[(4-nonylphenyl)methylamino]pentane-2,3-diol (PubChem CID 70951462) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is 5-[(4-nonylphenyl)methylamino]pentane-2,3-diol.

Molecular Properties

Compound Name5-[(4-nonylphenyl)methylamino]pentane-2,3-diol
PubChem CID70951462
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name5-[(4-nonylphenyl)methylamino]pentane-2,3-diol
SMILESCCCCCCCCCc1ccc(CNCCC(O)C(C)O)cc1
InChIInChI=1S/C21H37NO2/c1-3-4-5-6-7-8-9-10-19-11-13-20(14-12-19)17-22-16-15-21(24)18(2)23/h11-14,18,21-24H,3-10,15-17H2,1-2H3
InChIKeyMNCBCCLWXZUEOV-UHFFFAOYSA-N
XLogP4.20
TPSA52.49 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 ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(4-nonylphenyl)methylamino]pentane-2,3-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

formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propan-2-ol
CID 142267298
N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329852
3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium
CID 123781472
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine
CID 142267456
4-[(4-nonylphenyl)methylamino]butan-1-ol
CID 70951495
formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol
CID 142267281
1-hydroxyethyl-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid
CID 59691756
ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane
CID 142267356
methanediol;4-[(4-undecylphenyl)methylamino]butanal
CID 142267639
acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329851
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nonylphenyl)methylamino]pentane-2,3-diol?
The IUPAC name of 5-[(4-nonylphenyl)methylamino]pentane-2,3-diol (CID 70951462) is 5-[(4-nonylphenyl)methylamino]pentane-2,3-diol.
What is the SMILES notation for 5-[(4-nonylphenyl)methylamino]pentane-2,3-diol?
The canonical SMILES for 5-[(4-nonylphenyl)methylamino]pentane-2,3-diol is CCCCCCCCCc1ccc(CNCCC(O)C(C)O)cc1.
What is the InChIKey of 5-[(4-nonylphenyl)methylamino]pentane-2,3-diol?
The InChIKey is MNCBCCLWXZUEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-3-4-5-6-7-8-9-10-19-11-13-20(14-12-19)17-22-16-15-21(24)18(2)23/h11-14,18,21-24H,3-10,15-17H2,1-2H3.
What are the key properties of 5-[(4-nonylphenyl)methylamino]pentane-2,3-diol?
5-[(4-nonylphenyl)methylamino]pentane-2,3-diol has a molecular weight of 335.53 g/mol, XLogP of 4.20, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nonylphenyl)methylamino]pentane-2,3-diol is sourced from PubChem (CID 70951462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).