3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile

C12H23ClN2 — CID 62229326

IUPAC3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile
SMILESCC(C)N(CCC#N)CCCCCCCl
InChIInChI=1S/C12H23ClN2/c1-12(2)15(11-7-9-14)10-6-4-3-5-8-13/h12H,3-8,10-11H2,1-2H3
InChIKeyLYNDFVHRMRFXMJ-UHFFFAOYSA-N
MW230.78 g/mol
LogP3.41
Rot. Bonds9

About 3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile

3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile (PubChem CID 62229326) has the molecular formula C12H23ClN2 and a molecular weight of 230.78 g/mol. Its IUPAC name is 3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile
PubChem CID62229326
Molecular FormulaC12H23ClN2
Molecular Weight230.78 g/mol
Exact Mass230.15
IUPAC Name3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile
SMILESCC(C)N(CCC#N)CCCCCCCl
InChIInChI=1S/C12H23ClN2/c1-12(2)15(11-7-9-14)10-6-4-3-5-8-13/h12H,3-8,10-11H2,1-2H3
InChIKeyLYNDFVHRMRFXMJ-UHFFFAOYSA-N
XLogP3.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.78
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-cyanoethyl(propan-2-yl)amino]propanenitrile
CID 15076035
6-chloro-N-propan-2-yl-N-propylhexan-1-amine
CID 62227256
5-[pentyl(propan-2-yl)amino]pentanenitrile
CID 55208074
6-[2-cyanoethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile
CID 106709737
5-chloro-N-(2-methoxyethyl)-N-propan-2-ylpentan-1-amine
CID 82960772
N-(3-chloropropyl)-N-propan-2-yldecan-1-amine
CID 55183302
6-chlorohexanenitrile;2-chloropropanenitrile
CID 88626096
6-[di(propan-2-yl)amino]hexanenitrile
CID 151784240
3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile
CID 103734410
3-[3-oxobutyl(propan-2-yl)amino]propanenitrile
CID 62036972
3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile
CID 114449032
3-[2-oxopropyl(propan-2-yl)amino]propanenitrile
CID 62036211

Frequently Asked Questions

What is the IUPAC name of 3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile?
The IUPAC name of 3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile (CID 62229326) is 3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile is CC(C)N(CCC#N)CCCCCCCl.
What is the InChIKey of 3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile?
The InChIKey is LYNDFVHRMRFXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN2/c1-12(2)15(11-7-9-14)10-6-4-3-5-8-13/h12H,3-8,10-11H2,1-2H3.
What are the key properties of 3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile?
3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile has a molecular weight of 230.78 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile is sourced from PubChem (CID 62229326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).