3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile

C17H18N2 — CID 54912123

IUPAC3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
SMILESCC(C)NCc1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C17H18N2/c1-13(2)19-12-14-6-8-16(9-7-14)17-5-3-4-15(10-17)11-18/h3-10,13,19H,12H2,1-2H3
InChIKeyYEVDUNJRSUCUOQ-UHFFFAOYSA-N
MW250.35 g/mol
LogP3.72
Rot. Bonds4

About 3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile

3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile (PubChem CID 54912123) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
PubChem CID54912123
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
SMILESCC(C)NCc1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C17H18N2/c1-13(2)19-12-14-6-8-16(9-7-14)17-5-3-4-15(10-17)11-18/h3-10,13,19H,12H2,1-2H3
InChIKeyYEVDUNJRSUCUOQ-UHFFFAOYSA-N
XLogP3.72
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile
CID 60878569
4-methoxy-3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
CID 106951045
3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524386
3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile
CID 54912076
3-[4-(ethoxymethyl)phenyl]benzonitrile
CID 139818129
3-[4-[1-(ethylamino)propyl]phenyl]benzonitrile
CID 61026220
3-[2-(propan-2-ylamino)ethyl]benzonitrile
CID 64865789
3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile
CID 61272507
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
N-[(4-pyridin-3-ylphenyl)methyl]propan-2-amine
CID 54911631
3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
CID 102869098
2-[4-(3-cyanophenyl)phenyl]-N,N-dimethylacetamide
CID 72893749

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile (CID 54912123) is 3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile is CC(C)NCc1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile?
The InChIKey is YEVDUNJRSUCUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-13(2)19-12-14-6-8-16(9-7-14)17-5-3-4-15(10-17)11-18/h3-10,13,19H,12H2,1-2H3.
What are the key properties of 3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile?
3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile has a molecular weight of 250.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile is sourced from PubChem (CID 54912123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).