2-[5-chloropentyl(cyanomethyl)amino]acetonitrile

C9H14ClN3 — CID 61288352

IUPAC2-[5-chloropentyl(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)CCCCCCl
InChIInChI=1S/C9H14ClN3/c10-4-2-1-3-7-13(8-5-11)9-6-12/h1-4,7-9H2
InChIKeyKUKBYNDMYXJRGR-UHFFFAOYSA-N
MW199.68 g/mol
LogP1.74
Rot. Bonds7

About 2-[5-chloropentyl(cyanomethyl)amino]acetonitrile

2-[5-chloropentyl(cyanomethyl)amino]acetonitrile (PubChem CID 61288352) has the molecular formula C9H14ClN3 and a molecular weight of 199.68 g/mol. Its IUPAC name is 2-[5-chloropentyl(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[5-chloropentyl(cyanomethyl)amino]acetonitrile
PubChem CID61288352
Molecular FormulaC9H14ClN3
Molecular Weight199.68 g/mol
Exact Mass199.09
IUPAC Name2-[5-chloropentyl(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)CCCCCCl
InChIInChI=1S/C9H14ClN3/c10-4-2-1-3-7-13(8-5-11)9-6-12/h1-4,7-9H2
InChIKeyKUKBYNDMYXJRGR-UHFFFAOYSA-N
XLogP1.74
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-N,N-bis(8-chlorooctyl)octan-1-amine
CID 170325577
2-[cyanomethyl(pentyl)amino]acetonitrile
CID 88709029
5-chloro-N,N-diethylpentan-1-amine;hydrochloride
CID 86222829
N,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine
CID 58300630
N'-(5-chloropentyl)-N,N,N'-triethylpropane-1,3-diamine
CID 102996112
3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile
CID 62229326
2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile
CID 61386763
5-chloro-N,N-bis(2-methoxyethyl)pentan-1-amine
CID 61418354
12-chloro-N,N-dimethyldodecan-1-amine
CID 71338336
2-[2-[cyanomethyl(ethyl)amino]ethyl-ethylamino]acetonitrile
CID 119089961
alumane;1,8-dichlorooctane
CID 173313045
3-[3-chloropropyl(2-methoxyethyl)amino]propanenitrile
CID 63285655

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloropentyl(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[5-chloropentyl(cyanomethyl)amino]acetonitrile (CID 61288352) is 2-[5-chloropentyl(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[5-chloropentyl(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[5-chloropentyl(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)CCCCCCl.
What is the InChIKey of 2-[5-chloropentyl(cyanomethyl)amino]acetonitrile?
The InChIKey is KUKBYNDMYXJRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3/c10-4-2-1-3-7-13(8-5-11)9-6-12/h1-4,7-9H2.
What are the key properties of 2-[5-chloropentyl(cyanomethyl)amino]acetonitrile?
2-[5-chloropentyl(cyanomethyl)amino]acetonitrile has a molecular weight of 199.68 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloropentyl(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 61288352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).