1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine

C16H25ClN2O — CID 107397774

IUPAC1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine
SMILESCCN(CC1CCC1)C(CN)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H25ClN2O/c1-3-19(11-12-5-4-6-12)15(10-18)13-7-8-16(20-2)14(17)9-13/h7-9,12,15H,3-6,10-11,18H2,1-2H3
InChIKeyXGYHFFVSYLYLMJ-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.47
Rot. Bonds7

About 1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine

1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine (PubChem CID 107397774) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine
PubChem CID107397774
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine
SMILESCCN(CC1CCC1)C(CN)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H25ClN2O/c1-3-19(11-12-5-4-6-12)15(10-18)13-7-8-16(20-2)14(17)9-13/h7-9,12,15H,3-6,10-11,18H2,1-2H3
InChIKeyXGYHFFVSYLYLMJ-UHFFFAOYSA-N
XLogP3.47
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-N,N-dipropylethane-1,2-diamine
CID 65021962
1-(3-bromo-4-chlorophenyl)-N-(cyclopropylmethyl)-N-ethylethane-1,2-diamine
CID 83230033
1-(4-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-N-ethylethane-1,2-diamine
CID 63955133
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 65021924
N-(cyclopropylmethyl)-1-(2,5-dimethoxyphenyl)-N-ethylethane-1,2-diamine
CID 63954730
N-(cyclobutylmethyl)-1-(3-cyclopropylphenyl)-N-ethylethane-1,2-diamine
CID 107397877
N-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylethane-1,2-diamine
CID 107397635
N-(cyclobutylmethyl)-N-ethyl-1-(furan-3-yl)ethane-1,2-diamine
CID 107397834
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
CID 65021918
2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103188224
1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 65021783
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112658716

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine (CID 107397774) is 1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine is CCN(CC1CCC1)C(CN)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine?
The InChIKey is XGYHFFVSYLYLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-3-19(11-12-5-4-6-12)15(10-18)13-7-8-16(20-2)14(17)9-13/h7-9,12,15H,3-6,10-11,18H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine?
1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine has a molecular weight of 296.84 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine is sourced from PubChem (CID 107397774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).