N-[1-[3-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine

C18H22ClNO — CID 79699561

IUPACN-[1-[3-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(-c2ccc(Cl)c(OC)c2)c1
InChIInChI=1S/C18H22ClNO/c1-4-10-20-13(2)14-6-5-7-15(11-14)16-8-9-17(19)18(12-16)21-3/h5-9,11-13,20H,4,10H2,1-3H3
InChIKeyXJCLMZWPFPXCHL-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.08
Rot. Bonds6

About N-[1-[3-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine

N-[1-[3-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine (PubChem CID 79699561) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[1-[3-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine
PubChem CID79699561
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[1-[3-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(-c2ccc(Cl)c(OC)c2)c1
InChIInChI=1S/C18H22ClNO/c1-4-10-20-13(2)14-6-5-7-15(11-14)16-8-9-17(19)18(12-16)21-3/h5-9,11-13,20H,4,10H2,1-3H3
InChIKeyXJCLMZWPFPXCHL-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[4-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine
CID 79699320
N-[1-[3-(3,4-dichlorophenyl)phenyl]ethyl]propan-1-amine
CID 63424974
N-[1-[3-(2-chlorophenyl)phenyl]ethyl]propan-1-amine
CID 63424882
N-[1-[3-(3-chloro-5-fluorophenyl)phenyl]ethyl]propan-1-amine
CID 115504675
N-[1-[3-(4-fluoro-3-methylphenyl)phenyl]ethyl]propan-1-amine
CID 63424482
4-(4-chloro-3-methoxyphenyl)-N-propylpentan-2-amine
CID 79700435
1-[3-(5-chloro-2-methoxyphenyl)phenyl]-N-ethylethanamine
CID 61033591
1-[3-(3,4-dimethoxyphenyl)phenyl]-N-methylethanamine
CID 61026051
N-[1-[2-chloro-4-(2-methoxyphenyl)phenyl]ethyl]propan-1-amine
CID 82771994
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
1-[3-(3-chloro-4-fluorophenyl)phenyl]-N-ethylethanamine
CID 115504411
3,5-dichloro-6-(4-chloro-3-methoxyphenyl)-N-propylpyridin-2-amine
CID 102753582

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine (CID 79699561) is N-[1-[3-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1cccc(-c2ccc(Cl)c(OC)c2)c1.
What is the InChIKey of N-[1-[3-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine?
The InChIKey is XJCLMZWPFPXCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-4-10-20-13(2)14-6-5-7-15(11-14)16-8-9-17(19)18(12-16)21-3/h5-9,11-13,20H,4,10H2,1-3H3.
What are the key properties of N-[1-[3-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine?
N-[1-[3-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine has a molecular weight of 303.83 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 79699561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).