3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile

C13H17ClN2 — CID 61413201

IUPAC3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile
SMILESCCC(CC#N)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2/c1-3-13(7-8-15)16(2)10-11-5-4-6-12(14)9-11/h4-6,9,13H,3,7,10H2,1-2H3
InChIKeyCQZRUKPTCIFAEO-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.46
Rot. Bonds5

About 3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile

3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile (PubChem CID 61413201) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile
PubChem CID61413201
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile
SMILESCCC(CC#N)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2/c1-3-13(7-8-15)16(2)10-11-5-4-6-12(14)9-11/h4-6,9,13H,3,7,10H2,1-2H3
InChIKeyCQZRUKPTCIFAEO-UHFFFAOYSA-N
XLogP3.46
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[(3-chlorophenyl)methyl]-2-N-methylbutane-1,2-diamine
CID 61413099
2-[(3-chlorophenyl)methyl-methylamino]acetonitrile
CID 60699809
2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 51086725
3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 61413472
2-(3-chlorophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
CID 63224955
2-N-[(3-chlorophenyl)methyl]-2-N-methyl-1-N-(2-methylpropyl)pentane-1,2-diamine
CID 83054284
4-N-[(3-chlorophenyl)methyl]-4-N-methylpentane-1,4-diamine
CID 62431023
3-(3-chlorophenyl)pentanenitrile
CID 83685399
(2R)-1-[(3-chlorophenyl)methyl-methylamino]butan-2-ol
CID 111487359
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine
CID 61416986
ethyl 2-[(3-chlorophenyl)methyl-methylamino]pentanoate
CID 78994299
N-[(3-chlorophenyl)methyl]-N-ethylethanamine
CID 21325551

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile?
The IUPAC name of 3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile (CID 61413201) is 3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile?
The canonical SMILES for 3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile is CCC(CC#N)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile?
The InChIKey is CQZRUKPTCIFAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-3-13(7-8-15)16(2)10-11-5-4-6-12(14)9-11/h4-6,9,13H,3,7,10H2,1-2H3.
What are the key properties of 3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile?
3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile has a molecular weight of 236.75 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl-methylamino]pentanenitrile is sourced from PubChem (CID 61413201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).