4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol

C20H31N3OS — CID 129117782

IUPAC4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol
SMILESCC(C)CC(CN)NCC(CCO)NSc1ccc2ccccc2c1
InChIInChI=1S/C20H31N3OS/c1-15(2)11-19(13-21)22-14-18(9-10-24)23-25-20-8-7-16-5-3-4-6-17(16)12-20/h3-8,12,15,18-19,22-24H,9-11,13-14,21H2,1-2H3
InChIKeyOAGNERUULKJIIC-UHFFFAOYSA-N
MW361.56 g/mol
LogP3.15
Rot. Bonds11

About 4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol

4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol (PubChem CID 129117782) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol.

Molecular Properties

Compound Name4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol
PubChem CID129117782
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol
SMILESCC(C)CC(CN)NCC(CCO)NSc1ccc2ccccc2c1
InChIInChI=1S/C20H31N3OS/c1-15(2)11-19(13-21)22-14-18(9-10-24)23-25-20-8-7-16-5-3-4-6-17(16)12-20/h3-8,12,15,18-19,22-24H,9-11,13-14,21H2,1-2H3
InChIKeyOAGNERUULKJIIC-UHFFFAOYSA-N
XLogP3.15
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol 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

4-methyl-2-N-[2-(naphthalen-2-ylsulfanylamino)ethyl]pentane-1,2-diamine
CID 145307793
N-(2,6-dimethylheptan-4-yl)naphthalen-2-amine
CID 43680210
3-amino-2-naphthalen-2-ylsulfanylbutan-1-ol
CID 64898105
2-[(2-amino-1-naphthalen-2-ylethyl)amino]ethanol
CID 65379520
N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119585532
3-methyl-2-[[4-(2-naphthalen-2-ylethynyl)phenyl]sulfanylamino]butanoic acid
CID 142094938
N-(1-amino-4-methylpentan-2-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119585558
3-(methylamino)-4-naphthalen-2-ylsulfinylbutan-1-ol
CID 64898224
(2R)-4-methyl-2-N-[(1S)-1-phenylethyl]pentane-1,2-diamine
CID 52908228
3-naphthalen-2-yl-3-(propylamino)propan-1-ol
CID 64814482
N'-[2-(naphthalen-2-ylsulfanylamino)ethyl]ethane-1,2-diamine;propane
CID 145307768
1-(4-naphthalen-2-ylsulfanylphenyl)propan-2-amine
CID 63819331

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol?
The IUPAC name of 4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol (CID 129117782) is 4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol.
What is the SMILES notation for 4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol?
The canonical SMILES for 4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol is CC(C)CC(CN)NCC(CCO)NSc1ccc2ccccc2c1.
What is the InChIKey of 4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol?
The InChIKey is OAGNERUULKJIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-15(2)11-19(13-21)22-14-18(9-10-24)23-25-20-8-7-16-5-3-4-6-17(16)12-20/h3-8,12,15,18-19,22-24H,9-11,13-14,21H2,1-2H3.
What are the key properties of 4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol?
4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol has a molecular weight of 361.56 g/mol, XLogP of 3.15, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-4-methylpentan-2-yl)amino]-3-(naphthalen-2-ylsulfanylamino)butan-1-ol is sourced from PubChem (CID 129117782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).