2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile

C16H23N3O — CID 102624620

IUPAC2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile
SMILESN#CCc1cc(NCC2(CO)CCCCC2)ccc1N
InChIInChI=1S/C16H23N3O/c17-9-6-13-10-14(4-5-15(13)18)19-11-16(12-20)7-2-1-3-8-16/h4-5,10,19-20H,1-3,6-8,11-12,18H2
InChIKeyXKMDSMZRTPUIKR-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.69
Rot. Bonds5

About 2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile

2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile (PubChem CID 102624620) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile
PubChem CID102624620
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile
SMILESN#CCc1cc(NCC2(CO)CCCCC2)ccc1N
InChIInChI=1S/C16H23N3O/c17-9-6-13-10-14(4-5-15(13)18)19-11-16(12-20)7-2-1-3-8-16/h4-5,10,19-20H,1-3,6-8,11-12,18H2
InChIKeyXKMDSMZRTPUIKR-UHFFFAOYSA-N
XLogP2.69
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.69
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

[1-[[4-amino-3-(trifluoromethyl)anilino]methyl]cyclohexyl]methanol
CID 103965395
[1-[(4-aminoanilino)methyl]cyclohexyl]methanol
CID 103965357
2-[4-amino-3-(cyanomethyl)anilino]acetic acid
CID 102624226
2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile
CID 102624696
[1-[[3-(dimethylamino)-4-methylanilino]methyl]cyclohexyl]methanol
CID 115377142
2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile
CID 102624557
2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile
CID 107843953
[1-[(2,3-dihydro-1H-inden-5-ylamino)methyl]cyclohexyl]methanol
CID 81411087
2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile
CID 81400328
2-[2-amino-5-[(2-hydroxycyclopentyl)methylamino]phenyl]acetonitrile
CID 102624457
2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile
CID 102624255
[1-[(4-iodoanilino)methyl]cyclohexyl]methanol
CID 81412401

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile (CID 102624620) is 2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile is N#CCc1cc(NCC2(CO)CCCCC2)ccc1N.
What is the InChIKey of 2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile?
The InChIKey is XKMDSMZRTPUIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c17-9-6-13-10-14(4-5-15(13)18)19-11-16(12-20)7-2-1-3-8-16/h4-5,10,19-20H,1-3,6-8,11-12,18H2.
What are the key properties of 2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile?
2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile is sourced from PubChem (CID 102624620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).