2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine

C13H21ClN2O — CID 115132118

IUPAC2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine
SMILESCOc1ccc(CCNC(C)(C)CN)cc1Cl
InChIInChI=1S/C13H21ClN2O/c1-13(2,9-15)16-7-6-10-4-5-12(17-3)11(14)8-10/h4-5,8,16H,6-7,9,15H2,1-3H3
InChIKeyHAQBNDAHNNRRLX-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.22
Rot. Bonds6

About 2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine

2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine (PubChem CID 115132118) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine
PubChem CID115132118
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine
SMILESCOc1ccc(CCNC(C)(C)CN)cc1Cl
InChIInChI=1S/C13H21ClN2O/c1-13(2,9-15)16-7-6-10-4-5-12(17-3)11(14)8-10/h4-5,8,16H,6-7,9,15H2,1-3H3
InChIKeyHAQBNDAHNNRRLX-UHFFFAOYSA-N
XLogP2.22
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-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

N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine
CID 115197303
2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene
CID 59453588
3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine
CID 115134949
2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine
CID 94769585
2-[2-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
CID 115133534
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide
CID 115175874
2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842
2-[2-(3,4-dimethoxyphenyl)ethylamino]propane-2-thiol
CID 145473634
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile
CID 115129256
4-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
CID 65309053
2-N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropane-1,2-diamine
CID 115131913
2-[2-(3-chloro-4-methoxyphenyl)ethoxy]-N-ethylethanamine
CID 65303014

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine?
The IUPAC name of 2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine (CID 115132118) is 2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine?
The canonical SMILES for 2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine is COc1ccc(CCNC(C)(C)CN)cc1Cl.
What is the InChIKey of 2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine?
The InChIKey is HAQBNDAHNNRRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-13(2,9-15)16-7-6-10-4-5-12(17-3)11(14)8-10/h4-5,8,16H,6-7,9,15H2,1-3H3.
What are the key properties of 2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine?
2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine is sourced from PubChem (CID 115132118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).