N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine

C25H28ClNO2 — CID 17155730

IUPACN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine
SMILESCCCC(NCc1cccc(OC)c1OCc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C25H28ClNO2/c1-3-10-23(19-11-5-4-6-12-19)27-17-20-14-9-16-24(28-2)25(20)29-18-21-13-7-8-15-22(21)26/h4-9,11-16,23,27H,3,10,17-18H2,1-2H3
InChIKeyJPDTUUNALSIBBK-UHFFFAOYSA-N
MW409.96 g/mol
LogP6.56
Rot. Bonds10

About N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine

N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine (PubChem CID 17155730) has the molecular formula C25H28ClNO2 and a molecular weight of 409.96 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine
PubChem CID17155730
Molecular FormulaC25H28ClNO2
Molecular Weight409.96 g/mol
Exact Mass409.18
IUPAC NameN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine
SMILESCCCC(NCc1cccc(OC)c1OCc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C25H28ClNO2/c1-3-10-23(19-11-5-4-6-12-19)27-17-20-14-9-16-24(28-2)25(20)29-18-21-13-7-8-15-22(21)26/h4-9,11-16,23,27H,3,10,17-18H2,1-2H3
InChIKeyJPDTUUNALSIBBK-UHFFFAOYSA-N
XLogP6.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156042
(1S)-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylbutan-1-amine
CID 41494476
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156408
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211113
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721442
1-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17208009
(1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
CID 29187859
N-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]-1-phenylpropan-1-amine
CID 54848699
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1,1-diphenylmethanamine
CID 19644572
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine
CID 17156166
1-phenyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine
CID 17156114
N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine
CID 17155781

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine?
The IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine (CID 17155730) is N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine.
What is the SMILES notation for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine?
The canonical SMILES for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine is CCCC(NCc1cccc(OC)c1OCc1ccccc1Cl)c1ccccc1.
What is the InChIKey of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine?
The InChIKey is JPDTUUNALSIBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO2/c1-3-10-23(19-11-5-4-6-12-19)27-17-20-14-9-16-24(28-2)25(20)29-18-21-13-7-8-15-22(21)26/h4-9,11-16,23,27H,3,10,17-18H2,1-2H3.
What are the key properties of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine?
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine has a molecular weight of 409.96 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine is sourced from PubChem (CID 17155730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).