N-(1H-indol-6-ylmethyl)but-2-yn-1-amine

C13H14N2 — CID 102911908

IUPACN-(1H-indol-6-ylmethyl)but-2-yn-1-amine
SMILESCC#CCNCc1ccc2cc[nH]c2c1
InChIInChI=1S/C13H14N2/c1-2-3-7-14-10-11-4-5-12-6-8-15-13(12)9-11/h4-6,8-9,14-15H,7,10H2,1H3
InChIKeyIAYRYXUGXQVTRS-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.28
Rot. Bonds3

About N-(1H-indol-6-ylmethyl)but-2-yn-1-amine

N-(1H-indol-6-ylmethyl)but-2-yn-1-amine (PubChem CID 102911908) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is N-(1H-indol-6-ylmethyl)but-2-yn-1-amine.

Molecular Properties

Compound NameN-(1H-indol-6-ylmethyl)but-2-yn-1-amine
PubChem CID102911908
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC NameN-(1H-indol-6-ylmethyl)but-2-yn-1-amine
SMILESCC#CCNCc1ccc2cc[nH]c2c1
InChIInChI=1S/C13H14N2/c1-2-3-7-14-10-11-4-5-12-6-8-15-13(12)9-11/h4-6,8-9,14-15H,7,10H2,1H3
InChIKeyIAYRYXUGXQVTRS-UHFFFAOYSA-N
XLogP2.28
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1H-indol-5-ylmethyl)but-2-yn-1-amine
CID 102911910
N-(1H-indol-6-ylmethyl)butan-1-amine
CID 63749151
N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1-(1H-indol-6-yl)methanamine
CID 102911465
1-(1H-indol-6-yl)-N-methoxymethanamine
CID 82599129
N-(furan-3-ylmethyl)-1-(1H-indol-6-yl)methanamine
CID 102912129
1-(4-ethylcyclohexyl)-N-(1H-indol-6-ylmethyl)methanamine
CID 102910232
1-[(1H-indol-6-ylmethylamino)methyl]cyclohexan-1-ol
CID 102911180
N-(1H-indol-6-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 53274315
N-(1H-indol-6-ylmethyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102909156
2,2-dicyclopropyl-N-(1H-indol-6-ylmethyl)ethanamine
CID 102911260
N'-(1H-indol-6-ylmethyl)-N,N,2,2-tetramethylpropane-1,3-diamine
CID 102909185
N-(1H-indol-6-ylmethyl)-1-(3-methylcyclopentyl)methanamine
CID 107411513

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-6-ylmethyl)but-2-yn-1-amine?
The IUPAC name of N-(1H-indol-6-ylmethyl)but-2-yn-1-amine (CID 102911908) is N-(1H-indol-6-ylmethyl)but-2-yn-1-amine.
What is the SMILES notation for N-(1H-indol-6-ylmethyl)but-2-yn-1-amine?
The canonical SMILES for N-(1H-indol-6-ylmethyl)but-2-yn-1-amine is CC#CCNCc1ccc2cc[nH]c2c1.
What is the InChIKey of N-(1H-indol-6-ylmethyl)but-2-yn-1-amine?
The InChIKey is IAYRYXUGXQVTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-2-3-7-14-10-11-4-5-12-6-8-15-13(12)9-11/h4-6,8-9,14-15H,7,10H2,1H3.
What are the key properties of N-(1H-indol-6-ylmethyl)but-2-yn-1-amine?
N-(1H-indol-6-ylmethyl)but-2-yn-1-amine has a molecular weight of 198.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-6-ylmethyl)but-2-yn-1-amine is sourced from PubChem (CID 102911908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).