3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile

C16H13BrN2 — CID 82796868

IUPAC3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CC2c2ccccc2)c(Br)c1
InChIInChI=1S/C16H13BrN2/c17-14-8-11(10-18)6-7-15(14)19-16-9-13(16)12-4-2-1-3-5-12/h1-8,13,16,19H,9H2
InChIKeyOYOMWKMQWQSRSI-UHFFFAOYSA-N
MW313.20 g/mol
LogP4.29
Rot. Bonds3

About 3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile

3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile (PubChem CID 82796868) has the molecular formula C16H13BrN2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile
PubChem CID82796868
Molecular FormulaC16H13BrN2
Molecular Weight313.20 g/mol
Exact Mass312.03
IUPAC Name3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CC2c2ccccc2)c(Br)c1
InChIInChI=1S/C16H13BrN2/c17-14-8-11(10-18)6-7-15(14)19-16-9-13(16)12-4-2-1-3-5-12/h1-8,13,16,19H,9H2
InChIKeyOYOMWKMQWQSRSI-UHFFFAOYSA-N
XLogP4.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile
CID 63093101
3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile
CID 82798190
3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile
CID 133473954
2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile
CID 107276202
4-[(2-aminocyclopentyl)amino]-3-bromobenzonitrile
CID 82809375
3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
CID 82713628
2,4-dibromo-N-(2-phenylcyclohexyl)aniline
CID 63427209
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile
CID 43722925
3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile
CID 114480146
4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile
CID 81299788
3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile
CID 115418275
4-bromo-5-fluoro-1-N-(2-phenylcyclopropyl)benzene-1,2-diamine
CID 66112498

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile (CID 82796868) is 3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile is N#Cc1ccc(NC2CC2c2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile?
The InChIKey is OYOMWKMQWQSRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2/c17-14-8-11(10-18)6-7-15(14)19-16-9-13(16)12-4-2-1-3-5-12/h1-8,13,16,19H,9H2.
What are the key properties of 3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile?
3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile has a molecular weight of 313.20 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile is sourced from PubChem (CID 82796868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).