(2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine

C13H18N2 — CID 96657140

IUPAC(2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine
SMILESCC[C@@H](Cc1c[nH]c2ccccc12)NC
InChIInChI=1S/C13H18N2/c1-3-11(14-2)8-10-9-15-13-7-5-4-6-12(10)13/h4-7,9,11,14-15H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyQVOGQAAEHMIOLP-NSHDSACASA-N
MW202.30 g/mol
LogP2.71
Rot. Bonds4

About (2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine

(2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine (PubChem CID 96657140) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine
PubChem CID96657140
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name(2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine
SMILESCC[C@@H](Cc1c[nH]c2ccccc12)NC
InChIInChI=1S/C13H18N2/c1-3-11(14-2)8-10-9-15-13-7-5-4-6-12(10)13/h4-7,9,11,14-15H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyQVOGQAAEHMIOLP-NSHDSACASA-N
XLogP2.71
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1H-indol-3-yl)butan-2-amine
CID 8367
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
CID 176716315
CID 176716315
1-(1H-indol-3-yl)-3-(methylamino)propan-2-ol
CID 83638401
N-[(1S)-2-(1H-indol-3-yl)-1-(methylamino)ethyl]formamide
CID 89381035
3-(2-fluoropropyl)-1H-indole
CID 142409179
CID 90360713
CID 90360713
3-(2,2-diethoxyethyl)-1H-indole
CID 13270992
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
1-(1H-indol-3-yl)propan-2-amine;dihydrochloride
CID 141487070

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine (CID 96657140) is (2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine is CC[C@@H](Cc1c[nH]c2ccccc12)NC.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine?
The InChIKey is QVOGQAAEHMIOLP-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2/c1-3-11(14-2)8-10-9-15-13-7-5-4-6-12(10)13/h4-7,9,11,14-15H,3,8H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine?
(2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine has a molecular weight of 202.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine is sourced from PubChem (CID 96657140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).