(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine

C17H22N2O — CID 101421459

IUPAC(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine
SMILESCC[C@@H](N)[C@@H](Nc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C17H22N2O/c1-3-16(18)17(13-7-5-4-6-8-13)19-14-9-11-15(20-2)12-10-14/h4-12,16-17,19H,3,18H2,1-2H3/t16-,17+/m1/s1
InChIKeyHUCRZZDAOBUCKH-SJORKVTESA-N
MW270.38 g/mol
LogP3.59
Rot. Bonds6

About (1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine

(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine (PubChem CID 101421459) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine.

Molecular Properties

Compound Name(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine
PubChem CID101421459
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine
SMILESCC[C@@H](N)[C@@H](Nc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C17H22N2O/c1-3-16(18)17(13-7-5-4-6-8-13)19-14-9-11-15(20-2)12-10-14/h4-12,16-17,19H,3,18H2,1-2H3/t16-,17+/m1/s1
InChIKeyHUCRZZDAOBUCKH-SJORKVTESA-N
XLogP3.59
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine 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

(1R,2R)-2-(4-methoxyanilino)-1,2-diphenylethanol
CID 102584488
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline
CID 53231711
ethyl 2-[anilino-(4-methoxyphenyl)methyl]butanoate
CID 171989556
(1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol
CID 101373003
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
2-(4-methoxyanilino)-1-(4-methylphenyl)-2-phenylethanol
CID 101146915
N-[(1S,2R)-2-methyl-1-phenylbutyl]aniline
CID 10837600
N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline
CID 53231596
4-methoxy-N-[1-(3-methoxyphenyl)propyl]aniline
CID 46204143

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine?
The IUPAC name of (1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine (CID 101421459) is (1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine.
What is the SMILES notation for (1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine?
The canonical SMILES for (1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine is CC[C@@H](N)[C@@H](Nc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of (1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine?
The InChIKey is HUCRZZDAOBUCKH-SJORKVTESA-N. The full InChI is InChI=1S/C17H22N2O/c1-3-16(18)17(13-7-5-4-6-8-13)19-14-9-11-15(20-2)12-10-14/h4-12,16-17,19H,3,18H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine?
(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine has a molecular weight of 270.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine is sourced from PubChem (CID 101421459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).