4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile

C12H14BrN3 — CID 82808861

IUPAC4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile
SMILESN#Cc1ccc(NC(CN)C2CC2)c(Br)c1
InChIInChI=1S/C12H14BrN3/c13-10-5-8(6-14)1-4-11(10)16-12(7-15)9-2-3-9/h1,4-5,9,12,16H,2-3,7,15H2
InChIKeyCBNHTPHBPKPFNY-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.47
Rot. Bonds4

About 4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile

4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile (PubChem CID 82808861) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile
PubChem CID82808861
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile
SMILESN#Cc1ccc(NC(CN)C2CC2)c(Br)c1
InChIInChI=1S/C12H14BrN3/c13-10-5-8(6-14)1-4-11(10)16-12(7-15)9-2-3-9/h1,4-5,9,12,16H,2-3,7,15H2
InChIKeyCBNHTPHBPKPFNY-UHFFFAOYSA-N
XLogP2.47
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-bromo-4-(trifluoromethyl)phenyl]-1-cyclopropylethane-1,2-diamine
CID 113326006
2-(2-bromo-4-cyanoanilino)-2-cyclopropylacetic acid
CID 82797571
N-(2-bromophenyl)-1-cyclopentylethane-1,2-diamine
CID 65385964
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
3-bromo-4-(1-cyanopropylamino)benzonitrile
CID 107789621
3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
CID 107789465
3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
CID 43786535
3-amino-4-(1-cyclohexylpropylamino)benzonitrile
CID 62405724
3-amino-4-(dicyclopropylmethylamino)benzonitrile
CID 54958712
4-chloro-3-(1-cyclopropylbutylamino)benzonitrile
CID 114275946
2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile
CID 106738095
ethyl 2-(2-bromo-4-cyanoanilino)propanoate
CID 82798391

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile?
The IUPAC name of 4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile (CID 82808861) is 4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile.
What is the SMILES notation for 4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile?
The canonical SMILES for 4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile is N#Cc1ccc(NC(CN)C2CC2)c(Br)c1.
What is the InChIKey of 4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile?
The InChIKey is CBNHTPHBPKPFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c13-10-5-8(6-14)1-4-11(10)16-12(7-15)9-2-3-9/h1,4-5,9,12,16H,2-3,7,15H2.
What are the key properties of 4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile?
4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile has a molecular weight of 280.17 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1-cyclopropylethyl)amino]-3-bromobenzonitrile is sourced from PubChem (CID 82808861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).