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

C27H30N2 — CID 124822546

IUPAC(2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine
SMILESCc1ccccc1Cn1cc(CN[C@@H](C)CCc2ccccc2)c2ccccc21
InChIInChI=1S/C27H30N2/c1-21-10-6-7-13-24(21)19-29-20-25(26-14-8-9-15-27(26)29)18-28-22(2)16-17-23-11-4-3-5-12-23/h3-15,20,22,28H,16-19H2,1-2H3/t22-/m0/s1
InChIKeyXRCOXCTXYGRQEK-QFIPXVFZSA-N
MW382.55 g/mol
LogP6.11
Rot. Bonds8

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

(2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine (PubChem CID 124822546) has the molecular formula C27H30N2 and a molecular weight of 382.55 g/mol. Its IUPAC name is (2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine
PubChem CID124822546
Molecular FormulaC27H30N2
Molecular Weight382.55 g/mol
Exact Mass382.24
IUPAC Name(2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine
SMILESCc1ccccc1Cn1cc(CN[C@@H](C)CCc2ccccc2)c2ccccc21
InChIInChI=1S/C27H30N2/c1-21-10-6-7-13-24(21)19-29-20-25(26-14-8-9-15-27(26)29)18-28-22(2)16-17-23-11-4-3-5-12-23/h3-15,20,22,28H,16-19H2,1-2H3/t22-/m0/s1
InChIKeyXRCOXCTXYGRQEK-QFIPXVFZSA-N
XLogP6.11
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine
CID 17211440
(2R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine
CID 124823338
(1R)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-1-phenylbutan-1-amine
CID 124822705
(2S)-N-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methyl]butan-2-amine
CID 124823609
N-[(2,5-dimethylphenyl)methyl]-4-phenylbutan-2-amine
CID 60657519
2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine
CID 124822309
4-(4-methoxyphenyl)-N-[(2-methylphenyl)methyl]butan-2-amine
CID 60913277
4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal
CID 154688020
(2S)-N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]butan-2-amine
CID 124823717
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330
1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]methanamine
CID 124821762
3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile
CID 114480136

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of (2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine (CID 124822546) is (2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine is Cc1ccccc1Cn1cc(CN[C@@H](C)CCc2ccccc2)c2ccccc21.
What is the InChIKey of (2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine?
The InChIKey is XRCOXCTXYGRQEK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30N2/c1-21-10-6-7-13-24(21)19-29-20-25(26-14-8-9-15-27(26)29)18-28-22(2)16-17-23-11-4-3-5-12-23/h3-15,20,22,28H,16-19H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine?
(2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine has a molecular weight of 382.55 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 124822546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).