4-(3-chloro-1-methylindol-4-yl)butan-1-amine

C13H17ClN2 — CID 117345887

IUPAC4-(3-chloro-1-methylindol-4-yl)butan-1-amine
SMILESCn1cc(Cl)c2c(CCCCN)cccc21
InChIInChI=1S/C13H17ClN2/c1-16-9-11(14)13-10(5-2-3-8-15)6-4-7-12(13)16/h4,6-7,9H,2-3,5,8,15H2,1H3
InChIKeyXBCHAVCGAKGLER-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.11
Rot. Bonds4

About 4-(3-chloro-1-methylindol-4-yl)butan-1-amine

4-(3-chloro-1-methylindol-4-yl)butan-1-amine (PubChem CID 117345887) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 4-(3-chloro-1-methylindol-4-yl)butan-1-amine.

Molecular Properties

Compound Name4-(3-chloro-1-methylindol-4-yl)butan-1-amine
PubChem CID117345887
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name4-(3-chloro-1-methylindol-4-yl)butan-1-amine
SMILESCn1cc(Cl)c2c(CCCCN)cccc21
InChIInChI=1S/C13H17ClN2/c1-16-9-11(14)13-10(5-2-3-8-15)6-4-7-12(13)16/h4,6-7,9H,2-3,5,8,15H2,1H3
InChIKeyXBCHAVCGAKGLER-UHFFFAOYSA-N
XLogP3.11
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-[2-(3-chloro-1-methylindol-4-yl)ethyl]hydroxylamine
CID 117322623
3-(4-methoxy-1-methylindol-3-yl)propan-1-amine
CID 82278662
3-(4-chloro-1-ethylindol-3-yl)propan-1-amine
CID 117119707
4-(3-chloro-2-methylphenyl)butan-1-amine
CID 82282104
(3-chloro-1-methylindol-4-yl)azanium
CID 154616293
2-(4-aminobutyl)-6-chloroaniline
CID 105451896
3-(1-methylindol-3-yl)propan-1-amine
CID 3930315
(4-chloro-1-methylindol-3-yl)methanol
CID 117119629
2-(1-methyl-3-nitroindol-4-yl)ethanamine
CID 83888685
(3-ethyl-1-methylindol-4-yl)methanamine
CID 115017614
4-chloro-3-(iodomethyl)-1-methylindole;N,N-dimethylmethanamine
CID 69427691
4-(3-chloro-2H-indazol-4-yl)butan-1-amine
CID 117321071

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-1-methylindol-4-yl)butan-1-amine?
The IUPAC name of 4-(3-chloro-1-methylindol-4-yl)butan-1-amine (CID 117345887) is 4-(3-chloro-1-methylindol-4-yl)butan-1-amine.
What is the SMILES notation for 4-(3-chloro-1-methylindol-4-yl)butan-1-amine?
The canonical SMILES for 4-(3-chloro-1-methylindol-4-yl)butan-1-amine is Cn1cc(Cl)c2c(CCCCN)cccc21.
What is the InChIKey of 4-(3-chloro-1-methylindol-4-yl)butan-1-amine?
The InChIKey is XBCHAVCGAKGLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-16-9-11(14)13-10(5-2-3-8-15)6-4-7-12(13)16/h4,6-7,9H,2-3,5,8,15H2,1H3.
What are the key properties of 4-(3-chloro-1-methylindol-4-yl)butan-1-amine?
4-(3-chloro-1-methylindol-4-yl)butan-1-amine has a molecular weight of 236.75 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-1-methylindol-4-yl)butan-1-amine is sourced from PubChem (CID 117345887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).