2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile

C14H19N3O — CID 114146019

IUPAC2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile
SMILESN#CCc1cc(NCC2CCC(O)C2)ccc1N
InChIInChI=1S/C14H19N3O/c15-6-5-11-8-12(2-4-14(11)16)17-9-10-1-3-13(18)7-10/h2,4,8,10,13,17-18H,1,3,5,7,9,16H2
InChIKeyNKLLWGQATLEXKR-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.91
Rot. Bonds4

About 2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile

2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile (PubChem CID 114146019) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile
PubChem CID114146019
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile
SMILESN#CCc1cc(NCC2CCC(O)C2)ccc1N
InChIInChI=1S/C14H19N3O/c15-6-5-11-8-12(2-4-14(11)16)17-9-10-1-3-13(18)7-10/h2,4,8,10,13,17-18H,1,3,5,7,9,16H2
InChIKeyNKLLWGQATLEXKR-UHFFFAOYSA-N
XLogP1.91
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile
CID 102624464
2-[2-amino-5-[(2-hydroxycyclopentyl)methylamino]phenyl]acetonitrile
CID 102624457
2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile
CID 102624158
2-[2-amino-5-(2-cyclopentylethylamino)phenyl]acetonitrile
CID 102623958
2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 106136057
2-[2-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]phenyl]acetonitrile
CID 106022810
2-[2-amino-5-[(2-hydroxycyclohexyl)amino]phenyl]acetonitrile
CID 102624240
2-[2-amino-5-(cyclobutylamino)phenyl]acetonitrile
CID 102624243
2-[4-amino-3-(cyanomethyl)anilino]acetic acid
CID 102624226
2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile
CID 107843953
3-[(2-amino-5-bromoanilino)methyl]cyclopentan-1-ol
CID 106119622
2-[2-amino-5-[(2,6-dimethylpiperidin-1-yl)amino]phenyl]acetonitrile
CID 102624597

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile (CID 114146019) is 2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile is N#CCc1cc(NCC2CCC(O)C2)ccc1N.
What is the InChIKey of 2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile?
The InChIKey is NKLLWGQATLEXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-6-5-11-8-12(2-4-14(11)16)17-9-10-1-3-13(18)7-10/h2,4,8,10,13,17-18H,1,3,5,7,9,16H2.
What are the key properties of 2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile?
2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(3-hydroxycyclopentyl)methylamino]phenyl]acetonitrile is sourced from PubChem (CID 114146019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).