2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile

C18H26N2O — CID 81400328

IUPAC2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NCC2(CO)CCCCC2)cc1
InChIInChI=1S/C18H26N2O/c1-17(2,12-19)15-6-8-16(9-7-15)20-13-18(14-21)10-4-3-5-11-18/h6-9,20-21H,3-5,10-11,13-14H2,1-2H3
InChIKeyDCBKKLUBUVCJTO-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.84
Rot. Bonds5

About 2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile

2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile (PubChem CID 81400328) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile
PubChem CID81400328
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NCC2(CO)CCCCC2)cc1
InChIInChI=1S/C18H26N2O/c1-17(2,12-19)15-6-8-16(9-7-15)20-13-18(14-21)10-4-3-5-11-18/h6-9,20-21H,3-5,10-11,13-14H2,1-2H3
InChIKeyDCBKKLUBUVCJTO-UHFFFAOYSA-N
XLogP3.84
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(4-aminoanilino)methyl]cyclohexyl]methanol
CID 103965357
[1-[(4-iodoanilino)methyl]cyclohexyl]methanol
CID 81412401
4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-N-methylbenzamide
CID 81413347
[1-[(4-pentylanilino)methyl]cyclohexyl]methanol
CID 81400832
2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile
CID 102624620
4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-N-methylbenzenesulfonamide
CID 115360724
ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate
CID 81400595
[1-[(2,3-dihydro-1H-inden-5-ylamino)methyl]cyclohexyl]methanol
CID 81411087
[1-[(thiophen-3-ylamino)methyl]cyclohexyl]methanol
CID 81419673
[1-[[3-(dimethylamino)-4-methylanilino]methyl]cyclohexyl]methanol
CID 115377142
N-ethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide
CID 115360710
2-[4-(cyclooctylamino)phenyl]-2-methylpropanenitrile
CID 43674341

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile (CID 81400328) is 2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(NCC2(CO)CCCCC2)cc1.
What is the InChIKey of 2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile?
The InChIKey is DCBKKLUBUVCJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-17(2,12-19)15-6-8-16(9-7-15)20-13-18(14-21)10-4-3-5-11-18/h6-9,20-21H,3-5,10-11,13-14H2,1-2H3.
What are the key properties of 2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile?
2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile has a molecular weight of 286.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 81400328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).