N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine

C26H27ClN2 — CID 17211440

IUPACN-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NCc1cn(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C26H27ClN2/c1-20(15-16-21-9-3-2-4-10-21)28-17-23-19-29(26-14-8-6-12-24(23)26)18-22-11-5-7-13-25(22)27/h2-14,19-20,28H,15-18H2,1H3
InChIKeyHRYZRGNJLIOLRY-UHFFFAOYSA-N
MW402.97 g/mol
LogP6.45
Rot. Bonds8

About N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine

N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine (PubChem CID 17211440) has the molecular formula C26H27ClN2 and a molecular weight of 402.97 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine
PubChem CID17211440
Molecular FormulaC26H27ClN2
Molecular Weight402.97 g/mol
Exact Mass402.19
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NCc1cn(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C26H27ClN2/c1-20(15-16-21-9-3-2-4-10-21)28-17-23-19-29(26-14-8-6-12-24(23)26)18-22-11-5-7-13-25(22)27/h2-14,19-20,28H,15-18H2,1H3
InChIKeyHRYZRGNJLIOLRY-UHFFFAOYSA-N
XLogP6.45
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.97
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine
CID 124823338
(2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine
CID 124822546
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211329
2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylamino]acetic acid
CID 66528039
N'-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-N-ethylpropane-1,3-diamine
CID 17215780
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207496
N-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]-3-methylbutan-1-amine
CID 124826333
(2S)-N-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyl]butan-2-amine
CID 124823609
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]acetic acid
CID 28599809
(2S)-N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]butan-2-amine
CID 124823717
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215302

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine (CID 17211440) is N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine is CC(CCc1ccccc1)NCc1cn(Cc2ccccc2Cl)c2ccccc12.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine?
The InChIKey is HRYZRGNJLIOLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2/c1-20(15-16-21-9-3-2-4-10-21)28-17-23-19-29(26-14-8-6-12-24(23)26)18-22-11-5-7-13-25(22)27/h2-14,19-20,28H,15-18H2,1H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine?
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine has a molecular weight of 402.97 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 17211440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).