2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile

C13H16BrN3 — CID 102738833

IUPAC2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1N[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C13H16BrN3/c14-10-6-5-9(8-15)13(7-10)17-12-4-2-1-3-11(12)16/h5-7,11-12,17H,1-4,16H2/t11-,12-/m1/s1
InChIKeyKVXZLGUWPKTYJC-VXGBXAGGSA-N
MW294.20 g/mol
LogP3.00
Rot. Bonds2

About 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile

2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile (PubChem CID 102738833) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile.

Molecular Properties

Compound Name2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile
PubChem CID102738833
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1N[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C13H16BrN3/c14-10-6-5-9(8-15)13(7-10)17-12-4-2-1-3-11(12)16/h5-7,11-12,17H,1-4,16H2/t11-,12-/m1/s1
InChIKeyKVXZLGUWPKTYJC-VXGBXAGGSA-N
XLogP3.00
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 114905279
2-[[(1R,6S)-2-bicyclo[4.1.0]heptanyl]amino]-4-bromobenzonitrile
CID 112740196
2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid
CID 114901056
2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile
CID 66703712
2-[(2-aminocyclopropyl)amino]-5-bromobenzonitrile
CID 114893877
4-[(2-aminocyclopentyl)amino]-3-bromobenzonitrile
CID 82809375
4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile
CID 107908502
2-[[2-(aminomethyl)cyclopentyl]amino]-5-bromobenzonitrile
CID 82707820
4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 93453587
4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile
CID 114902013
3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114900998
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile
CID 114905423

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile?
The IUPAC name of 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile (CID 102738833) is 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile.
What is the SMILES notation for 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile?
The canonical SMILES for 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile is N#Cc1ccc(Br)cc1N[C@@H]1CCCC[C@H]1N.
What is the InChIKey of 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile?
The InChIKey is KVXZLGUWPKTYJC-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H16BrN3/c14-10-6-5-9(8-15)13(7-10)17-12-4-2-1-3-11(12)16/h5-7,11-12,17H,1-4,16H2/t11-,12-/m1/s1.
What are the key properties of 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile?
2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile has a molecular weight of 294.20 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile is sourced from PubChem (CID 102738833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).