2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile

C14H19BrN2O — CID 114176994

IUPAC2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile
SMILESCC(C)(C)C(CCO)Nc1ccc(C#N)c(Br)c1
InChIInChI=1S/C14H19BrN2O/c1-14(2,3)13(6-7-18)17-11-5-4-10(9-16)12(15)8-11/h4-5,8,13,17-18H,6-7H2,1-3H3
InChIKeyYVERLGOELJRMFV-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.53
Rot. Bonds4

About 2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile

2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile (PubChem CID 114176994) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile
PubChem CID114176994
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile
SMILESCC(C)(C)C(CCO)Nc1ccc(C#N)c(Br)c1
InChIInChI=1S/C14H19BrN2O/c1-14(2,3)13(6-7-18)17-11-5-4-10(9-16)12(15)8-11/h4-5,8,13,17-18H,6-7H2,1-3H3
InChIKeyYVERLGOELJRMFV-UHFFFAOYSA-N
XLogP3.53
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 107276540
2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 107276450
4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile
CID 107280757
1-[4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]phenyl]ethanone
CID 106350728
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756
2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
CID 107865829
2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile
CID 106172235
3-(4-amino-2-bromoanilino)-4,4-dimethylpentan-1-ol
CID 106348344
6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid
CID 107275490
2-bromo-4-(3-methylbut-2-enylamino)benzonitrile
CID 106188967
2-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112736065
3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350723

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile?
The IUPAC name of 2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile (CID 114176994) is 2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile is CC(C)(C)C(CCO)Nc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile?
The InChIKey is YVERLGOELJRMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-14(2,3)13(6-7-18)17-11-5-4-10(9-16)12(15)8-11/h4-5,8,13,17-18H,6-7H2,1-3H3.
What are the key properties of 2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile?
2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile has a molecular weight of 311.22 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzonitrile is sourced from PubChem (CID 114176994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).