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

C16H28ClN3O — CID 103188224

IUPAC2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(C(C)CN(C)C)C(CN)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H28ClN3O/c1-6-20(12(2)11-19(3)4)15(10-18)13-7-8-16(21-5)14(17)9-13/h7-9,12,15H,6,10-11,18H2,1-5H3
InChIKeyNWCDPSDTYXADQM-UHFFFAOYSA-N
MW313.87 g/mol
LogP2.62
Rot. Bonds8

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

2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 103188224) has the molecular formula C16H28ClN3O and a molecular weight of 313.87 g/mol. Its IUPAC name is 2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID103188224
Molecular FormulaC16H28ClN3O
Molecular Weight313.87 g/mol
Exact Mass313.19
IUPAC Name2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(C(C)CN(C)C)C(CN)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H28ClN3O/c1-6-20(12(2)11-19(3)4)15(10-18)13-7-8-16(21-5)14(17)9-13/h7-9,12,15H,6,10-11,18H2,1-5H3
InChIKeyNWCDPSDTYXADQM-UHFFFAOYSA-N
XLogP2.62
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine with MolForge

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112658716
1-(3-chloro-4-methoxyphenyl)-N,N-dipropylethane-1,2-diamine
CID 65021962
1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 65021783
2-(3-chloro-4-methoxyphenyl)propan-1-amine
CID 14579475
2-N-[2-amino-1-(2-chlorophenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103187856
1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine
CID 107397774
2-chloro-1-(3-chloro-4-methoxyphenyl)-N,N-dimethylethanamine
CID 116907396
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
CID 65021918
2-N-[2-amino-1-(3-cyclopropylphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103188232
2-N-(3-chloro-4-methoxyphenyl)-2-N-methylpropane-1,2-diamine
CID 82021046
1-(3,4-dimethoxyphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43273497
1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine
CID 83231027

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (CID 103188224) is 2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is CCN(C(C)CN(C)C)C(CN)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is NWCDPSDTYXADQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3O/c1-6-20(12(2)11-19(3)4)15(10-18)13-7-8-16(21-5)14(17)9-13/h7-9,12,15H,6,10-11,18H2,1-5H3.
What are the key properties of 2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 313.87 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 103188224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).