N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine

C15H17ClN2O — CID 54806573

IUPACN'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
SMILESCOc1ccc(NCCNc2ccccc2)cc1Cl
InChIInChI=1S/C15H17ClN2O/c1-19-15-8-7-13(11-14(15)16)18-10-9-17-12-5-3-2-4-6-12/h2-8,11,17-18H,9-10H2,1H3
InChIKeyZHEOBVARTRVRSO-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.87
Rot. Bonds6

About N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine

N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine (PubChem CID 54806573) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
PubChem CID54806573
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC NameN'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
SMILESCOc1ccc(NCCNc2ccccc2)cc1Cl
InChIInChI=1S/C15H17ClN2O/c1-19-15-8-7-13(11-14(15)16)18-10-9-17-12-5-3-2-4-6-12/h2-8,11,17-18H,9-10H2,1H3
InChIKeyZHEOBVARTRVRSO-UHFFFAOYSA-N
XLogP3.87
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-chloro-4-methoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808092
N'-(3-chloro-4-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808245
3-chloro-N-heptyl-4-methoxyaniline
CID 43129175
N-(3-chloro-4-methoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine
CID 54808244
N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline
CID 54798707
3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline
CID 114471881
N'-(3-chloro-4-methoxyphenyl)-N-heptylethane-1,2-diamine
CID 54806879
3-chloro-N-[2-(2,4-dichlorophenoxy)ethyl]-4-methoxyaniline
CID 54798735
3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline
CID 54798696
4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65247556
3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63063133
3-chloro-N-(2-chloroprop-2-enyl)-4-methoxyaniline
CID 60680786

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine?
The IUPAC name of N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine (CID 54806573) is N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine.
What is the SMILES notation for N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine?
The canonical SMILES for N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine is COc1ccc(NCCNc2ccccc2)cc1Cl.
What is the InChIKey of N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine?
The InChIKey is ZHEOBVARTRVRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-19-15-8-7-13(11-14(15)16)18-10-9-17-12-5-3-2-4-6-12/h2-8,11,17-18H,9-10H2,1H3.
What are the key properties of N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine?
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine has a molecular weight of 276.77 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine is sourced from PubChem (CID 54806573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).