N-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine

C13H17ClN2 — CID 134859783

IUPACN-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine
SMILESCCCCNCc1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C13H17ClN2/c1-2-3-6-15-9-12-8-10-7-11(14)4-5-13(10)16-12/h4-5,7-8,15-16H,2-3,6,9H2,1H3
InChIKeyGEAGVUANDDYFGH-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.71
Rot. Bonds5

About N-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine

N-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine (PubChem CID 134859783) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is N-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine
PubChem CID134859783
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC NameN-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine
SMILESCCCCNCc1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C13H17ClN2/c1-2-3-6-15-9-12-8-10-7-11(14)4-5-13(10)16-12/h4-5,7-8,15-16H,2-3,6,9H2,1H3
InChIKeyGEAGVUANDDYFGH-UHFFFAOYSA-N
XLogP3.71
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloro-1H-indol-2-yl)methyl]ethanamine
CID 117180309
5-chloro-2-(ethoxymethyl)-1H-indole
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2-(bromomethyl)-5-chloro-1H-indole
CID 119086448
N-[(2,4-dichlorophenyl)methyl]octadecan-1-amine
CID 20562206
N-[(2,4-dichlorophenyl)methyl]decan-1-amine
CID 20562210
N-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine
CID 131891415
N-[(2,4-dichlorophenyl)methyl]pentan-1-amine
CID 4716694
2-(butylaminomethyl)-4-chlorophenol;hydrochloride
CID 134107366
5-chloro-2-(propan-2-yloxymethyl)-1H-indole
CID 117176868
N-[(6-chloro-1H-indol-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 125481816
1-(5-chloro-1H-indol-2-yl)heptan-1-one
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(2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid
CID 96820552

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine?
The IUPAC name of N-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine (CID 134859783) is N-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine is CCCCNCc1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of N-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine?
The InChIKey is GEAGVUANDDYFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-2-3-6-15-9-12-8-10-7-11(14)4-5-13(10)16-12/h4-5,7-8,15-16H,2-3,6,9H2,1H3.
What are the key properties of N-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine?
N-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine has a molecular weight of 236.75 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 134859783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).