N-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine

C26H39ClN2O2 — CID 78047717

IUPACN-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine
SMILESCOc1cc(CCC(C)NCc2ccc(Cl)cc2)ccc1OCCN(C(C)C)C(C)C
InChIInChI=1S/C26H39ClN2O2/c1-19(2)29(20(3)4)15-16-31-25-14-11-22(17-26(25)30-6)8-7-21(5)28-18-23-9-12-24(27)13-10-23/h9-14,17,19-21,28H,7-8,15-16,18H2,1-6H3
InChIKeyPUSYMLOZSBLTEY-UHFFFAOYSA-N
MW447.06 g/mol
LogP5.96
Rot. Bonds13

About N-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine

N-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine (PubChem CID 78047717) has the molecular formula C26H39ClN2O2 and a molecular weight of 447.06 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine
PubChem CID78047717
Molecular FormulaC26H39ClN2O2
Molecular Weight447.06 g/mol
Exact Mass446.27
IUPAC NameN-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine
SMILESCOc1cc(CCC(C)NCc2ccc(Cl)cc2)ccc1OCCN(C(C)C)C(C)C
InChIInChI=1S/C26H39ClN2O2/c1-19(2)29(20(3)4)15-16-31-25-14-11-22(17-26(25)30-6)8-7-21(5)28-18-23-9-12-24(27)13-10-23/h9-14,17,19-21,28H,7-8,15-16,18H2,1-6H3
InChIKeyPUSYMLOZSBLTEY-UHFFFAOYSA-N
XLogP5.96
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.06
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211095
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291372
4-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]butyl]phenol
CID 119122211
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66529561
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211311
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66534366
(2R)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4-phenylbutan-2-amine
CID 51989816
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211167
4-[3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butyl]phenol
CID 119122214
4-[3-[(4-tert-butylphenyl)methylamino]butyl]-2-methoxyphenol
CID 71276956
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 99123787
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294648

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine (CID 78047717) is N-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine is COc1cc(CCC(C)NCc2ccc(Cl)cc2)ccc1OCCN(C(C)C)C(C)C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine?
The InChIKey is PUSYMLOZSBLTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN2O2/c1-19(2)29(20(3)4)15-16-31-25-14-11-22(17-26(25)30-6)8-7-21(5)28-18-23-9-12-24(27)13-10-23/h9-14,17,19-21,28H,7-8,15-16,18H2,1-6H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine?
N-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine has a molecular weight of 447.06 g/mol, XLogP of 5.96, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]butan-2-amine is sourced from PubChem (CID 78047717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).