4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile

C15H20ClN3 — CID 102669270

IUPAC4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile
SMILESCN(Cc1ccc(C#N)cc1Cl)C1CCCC1CN
InChIInChI=1S/C15H20ClN3/c1-19(15-4-2-3-12(15)9-18)10-13-6-5-11(8-17)7-14(13)16/h5-7,12,15H,2-4,9-10,18H2,1H3
InChIKeyNYSHPBJWZPLJKU-UHFFFAOYSA-N
MW277.80 g/mol
LogP2.77
Rot. Bonds4

About 4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile

4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile (PubChem CID 102669270) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile
PubChem CID102669270
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile
SMILESCN(Cc1ccc(C#N)cc1Cl)C1CCCC1CN
InChIInChI=1S/C15H20ClN3/c1-19(15-4-2-3-12(15)9-18)10-13-6-5-11(8-17)7-14(13)16/h5-7,12,15H,2-4,9-10,18H2,1H3
InChIKeyNYSHPBJWZPLJKU-UHFFFAOYSA-N
XLogP2.77
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile
CID 102665289
3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile
CID 102665286
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]acetamide
CID 102665299
4-[[cyclopentyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43213307
4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43409299
2-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylcyclopentan-1-amine
CID 61438774
3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile
CID 102665214
3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile
CID 102665322
3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile
CID 102669224
4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481012
2-[[[2-(aminomethyl)cyclohexyl]-methylamino]methyl]-3-chlorophenol
CID 114321103
3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile
CID 102664693

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile (CID 102669270) is 4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile is CN(Cc1ccc(C#N)cc1Cl)C1CCCC1CN.
What is the InChIKey of 4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile?
The InChIKey is NYSHPBJWZPLJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-19(15-4-2-3-12(15)9-18)10-13-6-5-11(8-17)7-14(13)16/h5-7,12,15H,2-4,9-10,18H2,1H3.
What are the key properties of 4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile?
4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile has a molecular weight of 277.80 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102669270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).