N-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine

C14H15ClN2 — CID 114159971

IUPACN-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1[nH]c2ccccc2c1Cl
InChIInChI=1S/C14H15ClN2/c1-2-3-6-9-16-10-13-14(15)11-7-4-5-8-12(11)17-13/h1,4-5,7-8,16-17H,3,6,9-10H2
InChIKeyZOGXUTJOXZJHMW-UHFFFAOYSA-N
MW246.74 g/mol
LogP3.32
Rot. Bonds5

About N-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine

N-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine (PubChem CID 114159971) has the molecular formula C14H15ClN2 and a molecular weight of 246.74 g/mol. Its IUPAC name is N-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine
PubChem CID114159971
Molecular FormulaC14H15ClN2
Molecular Weight246.74 g/mol
Exact Mass246.09
IUPAC NameN-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1[nH]c2ccccc2c1Cl
InChIInChI=1S/C14H15ClN2/c1-2-3-6-9-16-10-13-14(15)11-7-4-5-8-12(11)17-13/h1,4-5,7-8,16-17H,3,6,9-10H2
InChIKeyZOGXUTJOXZJHMW-UHFFFAOYSA-N
XLogP3.32
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 53.32
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-[(3-chloro-1H-indol-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106040713
N-[(3-chloro-1H-indol-2-yl)methyl]-2,2-difluoroethanamine
CID 115406062
N-[(3-chloro-1H-indol-2-yl)methyl]-1-(2-ethylphenyl)methanamine
CID 64681357
2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide
CID 106334546
N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106394904
2-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethoxy]acetamide
CID 106235822
3-[(pent-4-ynylamino)methyl]-1H-quinolin-2-one
CID 113243576
N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104325
1-[[(3-chloro-1H-indol-2-yl)methylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 83107760
N-[(3-chloro-1H-indol-2-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 113463718
tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate
CID 107245125
N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine
CID 115694161

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine?
The IUPAC name of N-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine (CID 114159971) is N-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine.
What is the SMILES notation for N-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine?
The canonical SMILES for N-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine is C#CCCCNCc1[nH]c2ccccc2c1Cl.
What is the InChIKey of N-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine?
The InChIKey is ZOGXUTJOXZJHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2/c1-2-3-6-9-16-10-13-14(15)11-7-4-5-8-12(11)17-13/h1,4-5,7-8,16-17H,3,6,9-10H2.
What are the key properties of N-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine?
N-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine has a molecular weight of 246.74 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine is sourced from PubChem (CID 114159971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).