4-bromo-2-(heptan-3-ylamino)benzonitrile

C14H19BrN2 — CID 114002466

IUPAC4-bromo-2-(heptan-3-ylamino)benzonitrile
SMILESCCCCC(CC)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C14H19BrN2/c1-3-5-6-13(4-2)17-14-9-12(15)8-7-11(14)10-16/h7-9,13,17H,3-6H2,1-2H3
InChIKeyRAZFERAVMJIQGL-UHFFFAOYSA-N
MW295.22 g/mol
LogP4.70
Rot. Bonds6

About 4-bromo-2-(heptan-3-ylamino)benzonitrile

4-bromo-2-(heptan-3-ylamino)benzonitrile (PubChem CID 114002466) has the molecular formula C14H19BrN2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 4-bromo-2-(heptan-3-ylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(heptan-3-ylamino)benzonitrile
PubChem CID114002466
Molecular FormulaC14H19BrN2
Molecular Weight295.22 g/mol
Exact Mass294.07
IUPAC Name4-bromo-2-(heptan-3-ylamino)benzonitrile
SMILESCCCCC(CC)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C14H19BrN2/c1-3-5-6-13(4-2)17-14-9-12(15)8-7-11(14)10-16/h7-9,13,17H,3-6H2,1-2H3
InChIKeyRAZFERAVMJIQGL-UHFFFAOYSA-N
XLogP4.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-2-cyanoanilino)hexanoic acid
CID 114900891
2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile
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4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 114901948
4-chloro-2-(octan-4-ylamino)benzonitrile
CID 106024537
5-fluoro-2-(heptan-3-ylamino)benzonitrile
CID 82015181
2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide
CID 107798095
2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile
CID 80703850
5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile
CID 114893688
4-bromo-2-(3-butoxypropylamino)benzonitrile
CID 114902214
4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile
CID 107798003
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylpropanamide
CID 107798096

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(heptan-3-ylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(heptan-3-ylamino)benzonitrile (CID 114002466) is 4-bromo-2-(heptan-3-ylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(heptan-3-ylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(heptan-3-ylamino)benzonitrile is CCCCC(CC)Nc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-(heptan-3-ylamino)benzonitrile?
The InChIKey is RAZFERAVMJIQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2/c1-3-5-6-13(4-2)17-14-9-12(15)8-7-11(14)10-16/h7-9,13,17H,3-6H2,1-2H3.
What are the key properties of 4-bromo-2-(heptan-3-ylamino)benzonitrile?
4-bromo-2-(heptan-3-ylamino)benzonitrile has a molecular weight of 295.22 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(heptan-3-ylamino)benzonitrile is sourced from PubChem (CID 114002466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).