N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride

C25H29Cl2NO2 — CID 17211095

IUPACN-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCOc1cc(CNC(C)CCc2ccccc2)ccc1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C25H28ClNO2.ClH/c1-19(8-9-20-6-4-3-5-7-20)27-17-22-12-15-24(25(16-22)28-2)29-18-21-10-13-23(26)14-11-21;/h3-7,10-16,19,27H,8-9,17-18H2,1-2H3;1H
InChIKeyQPAJGSTXWLJNFC-UHFFFAOYSA-N
MW446.42 g/mol
LogP6.46
Rot. Bonds10

About N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride (PubChem CID 17211095) has the molecular formula C25H29Cl2NO2 and a molecular weight of 446.42 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
PubChem CID17211095
Molecular FormulaC25H29Cl2NO2
Molecular Weight446.42 g/mol
Exact Mass445.16
IUPAC NameN-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCOc1cc(CNC(C)CCc2ccccc2)ccc1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C25H28ClNO2.ClH/c1-19(8-9-20-6-4-3-5-7-20)27-17-22-12-15-24(25(16-22)28-2)29-18-21-10-13-23(26)14-11-21;/h3-7,10-16,19,27H,8-9,17-18H2,1-2H3;1H
InChIKeyQPAJGSTXWLJNFC-UHFFFAOYSA-N
XLogP6.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66529561
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289851
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291372
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211464
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66534366
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211311
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211167
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211168
(2R)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4-phenylbutan-2-amine
CID 51989816
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211413
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211455
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17293993

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride (CID 17211095) is N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride is COc1cc(CNC(C)CCc2ccccc2)ccc1OCc1ccc(Cl)cc1.Cl.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The InChIKey is QPAJGSTXWLJNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO2.ClH/c1-19(8-9-20-6-4-3-5-7-20)27-17-22-12-15-24(25(16-22)28-2)29-18-21-10-13-23(26)14-11-21;/h3-7,10-16,19,27H,8-9,17-18H2,1-2H3;1H.
What are the key properties of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride has a molecular weight of 446.42 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride is sourced from PubChem (CID 17211095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).