(2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol

C21H26N2O — CID 124801826

IUPAC(2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cn(Cc2cccc(C)c2)c2ccccc12
InChIInChI=1S/C21H26N2O/c1-3-19(15-24)22-12-18-14-23(21-10-5-4-9-20(18)21)13-17-8-6-7-16(2)11-17/h4-11,14,19,22,24H,3,12-13,15H2,1-2H3/t19-/m0/s1
InChIKeyYQJNBTXVUAKOGF-IBGZPJMESA-N
MW322.45 g/mol
LogP3.86
Rot. Bonds7

About (2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol

(2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol (PubChem CID 124801826) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol
PubChem CID124801826
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cn(Cc2cccc(C)c2)c2ccccc12
InChIInChI=1S/C21H26N2O/c1-3-19(15-24)22-12-18-14-23(21-10-5-4-9-20(18)21)13-17-8-6-7-16(2)11-17/h4-11,14,19,22,24H,3,12-13,15H2,1-2H3/t19-/m0/s1
InChIKeyYQJNBTXVUAKOGF-IBGZPJMESA-N
XLogP3.86
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol with MolForge

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Related Compounds

N',N'-diethyl-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]ethane-1,2-diamine
CID 124794918
N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine
CID 119027434
N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1-pyridin-2-ylmethanamine
CID 124799232
(2R)-2-(naphthalen-1-ylmethylamino)butan-1-ol
CID 918808
(2S)-2-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51988439
3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylamino]propan-1-ol
CID 124815391
(2S)-N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]butan-2-amine
CID 124823717
N-[(3-methoxyphenyl)methyl]-4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanamide
CID 164781427
1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]indole
CID 170864392
3-[(1-benzylindol-3-yl)methylamino]propan-1-ol
CID 119027419
(2S)-2-[(9-ethylcarbazol-3-yl)methylamino]butan-1-ol
CID 7425045
3-benzhydrylsulfanyl-1-[(3-methylphenyl)methyl]indole
CID 43949235

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol (CID 124801826) is (2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol is CC[C@@H](CO)NCc1cn(Cc2cccc(C)c2)c2ccccc12.
What is the InChIKey of (2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol?
The InChIKey is YQJNBTXVUAKOGF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O/c1-3-19(15-24)22-12-18-14-23(21-10-5-4-9-20(18)21)13-17-8-6-7-16(2)11-17/h4-11,14,19,22,24H,3,12-13,15H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol?
(2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol has a molecular weight of 322.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol is sourced from PubChem (CID 124801826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).