4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile

C18H19BrN2 — CID 107797503

IUPAC4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile
SMILESCc1cccc(CCC(C)Nc2cc(Br)ccc2C#N)c1
InChIInChI=1S/C18H19BrN2/c1-13-4-3-5-15(10-13)7-6-14(2)21-18-11-17(19)9-8-16(18)12-20/h3-5,8-11,14,21H,6-7H2,1-2H3
InChIKeyMTFHPHRNSSDWPX-UHFFFAOYSA-N
MW343.27 g/mol
LogP5.06
Rot. Bonds5

About 4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile

4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile (PubChem CID 107797503) has the molecular formula C18H19BrN2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile
PubChem CID107797503
Molecular FormulaC18H19BrN2
Molecular Weight343.27 g/mol
Exact Mass342.07
IUPAC Name4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile
SMILESCc1cccc(CCC(C)Nc2cc(Br)ccc2C#N)c1
InChIInChI=1S/C18H19BrN2/c1-13-4-3-5-15(10-13)7-6-14(2)21-18-11-17(19)9-8-16(18)12-20/h3-5,8-11,14,21H,6-7H2,1-2H3
InChIKeyMTFHPHRNSSDWPX-UHFFFAOYSA-N
XLogP5.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.27
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile
CID 82708146
4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile
CID 107798003
2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63421833
4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 65467957
4-bromo-2,6-dichloro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63425619
4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 79769079
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzonitrile
CID 62313204
2-methoxy-4-methyl-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63450923
2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63419545
4-bromo-2-N-(4-phenylbutan-2-yl)benzene-1,2-diamine
CID 65342611
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylpropanamide
CID 107798096

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile (CID 107797503) is 4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile is Cc1cccc(CCC(C)Nc2cc(Br)ccc2C#N)c1.
What is the InChIKey of 4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile?
The InChIKey is MTFHPHRNSSDWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2/c1-13-4-3-5-15(10-13)7-6-14(2)21-18-11-17(19)9-8-16(18)12-20/h3-5,8-11,14,21H,6-7H2,1-2H3.
What are the key properties of 4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile?
4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile has a molecular weight of 343.27 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile is sourced from PubChem (CID 107797503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).