N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine

C26H29Cl2NO2 — CID 17155917

IUPACN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine
SMILESCCCC(NCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1)c1ccccc1
InChIInChI=1S/C26H29Cl2NO2/c1-3-8-24(21-9-6-5-7-10-21)29-17-20-15-23(28)26(25(16-20)30-4-2)31-18-19-11-13-22(27)14-12-19/h5-7,9-16,24,29H,3-4,8,17-18H2,1-2H3
InChIKeyMOMYNWWCHRHYMM-UHFFFAOYSA-N
MW458.43 g/mol
LogP7.60
Rot. Bonds11

About N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine (PubChem CID 17155917) has the molecular formula C26H29Cl2NO2 and a molecular weight of 458.43 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine
PubChem CID17155917
Molecular FormulaC26H29Cl2NO2
Molecular Weight458.43 g/mol
Exact Mass457.16
IUPAC NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine
SMILESCCCC(NCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1)c1ccccc1
InChIInChI=1S/C26H29Cl2NO2/c1-3-8-24(21-9-6-5-7-10-21)29-17-20-15-23(28)26(25(16-20)30-4-2)31-18-19-11-13-22(27)14-12-19/h5-7,9-16,24,29H,3-4,8,17-18H2,1-2H3
InChIKeyMOMYNWWCHRHYMM-UHFFFAOYSA-N
XLogP7.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156057
(1S)-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylbutan-1-amine
CID 41494476
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288906
(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 51995102
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine
CID 17155842
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 4715541
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-phenylethanamine
CID 4715762
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156065
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156511
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 4715538
2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol
CID 4722188
N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17155741

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine?
The IUPAC name of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine (CID 17155917) is N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine?
The canonical SMILES for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine is CCCC(NCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1)c1ccccc1.
What is the InChIKey of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine?
The InChIKey is MOMYNWWCHRHYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2NO2/c1-3-8-24(21-9-6-5-7-10-21)29-17-20-15-23(28)26(25(16-20)30-4-2)31-18-19-11-13-22(27)14-12-19/h5-7,9-16,24,29H,3-4,8,17-18H2,1-2H3.
What are the key properties of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine?
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine has a molecular weight of 458.43 g/mol, XLogP of 7.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylbutan-1-amine is sourced from PubChem (CID 17155917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).