2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile

C13H18N2 — CID 43722269

IUPAC2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile
SMILESCC(C)C(C)Nc1ccc(CC#N)cc1
InChIInChI=1S/C13H18N2/c1-10(2)11(3)15-13-6-4-12(5-7-13)8-9-14/h4-7,10-11,15H,8H2,1-3H3
InChIKeyBWEHNAUVGGGEDQ-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.21
Rot. Bonds4

About 2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile

2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile (PubChem CID 43722269) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile
PubChem CID43722269
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile
SMILESCC(C)C(C)Nc1ccc(CC#N)cc1
InChIInChI=1S/C13H18N2/c1-10(2)11(3)15-13-6-4-12(5-7-13)8-9-14/h4-7,10-11,15H,8H2,1-3H3
InChIKeyBWEHNAUVGGGEDQ-UHFFFAOYSA-N
XLogP3.21
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(1,1-difluoropropan-2-ylamino)phenyl]acetonitrile
CID 102868708
2-[4-(cyanomethyl)anilino]butanenitrile
CID 62303541
2-[4-(hexan-2-ylamino)phenyl]acetonitrile
CID 43786419
2-[4-[1-(4-chlorophenyl)ethylamino]phenyl]acetonitrile
CID 43722208
2-[4-(1-pyridin-4-ylethylamino)phenyl]acetonitrile
CID 43722275
2-[4-[1-(4-bromophenyl)ethylamino]phenyl]acetonitrile
CID 43722207
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
2-[4-[1-(5-methylfuran-2-yl)ethylamino]phenyl]acetonitrile
CID 43722297
2-[4-[1-(2,4,5-trimethylphenyl)ethylamino]phenyl]acetonitrile
CID 43722122
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
2-[4-(heptan-3-ylamino)phenyl]acetonitrile
CID 63944926
2-[4-(ethylamino)phenyl]acetonitrile
CID 43229025

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile?
The IUPAC name of 2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile (CID 43722269) is 2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile is CC(C)C(C)Nc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile?
The InChIKey is BWEHNAUVGGGEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-10(2)11(3)15-13-6-4-12(5-7-13)8-9-14/h4-7,10-11,15H,8H2,1-3H3.
What are the key properties of 2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile?
2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile has a molecular weight of 202.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile is sourced from PubChem (CID 43722269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).