2-bromo-N-cyclohex-2-en-1-yl-3-methylaniline

C13H16BrN — CID 107907589

IUPAC2-bromo-N-cyclohex-2-en-1-yl-3-methylaniline
SMILESCc1cccc(NC2C=CCCC2)c1Br
InChIInChI=1S/C13H16BrN/c1-10-6-5-9-12(13(10)14)15-11-7-3-2-4-8-11/h3,5-7,9,11,15H,2,4,8H2,1H3
InChIKeyVUYLQZHLRRPLQM-UHFFFAOYSA-N
MW266.18 g/mol
LogP4.28
Rot. Bonds2

About 2-bromo-N-cyclohex-2-en-1-yl-3-methylaniline

2-bromo-N-cyclohex-2-en-1-yl-3-methylaniline (PubChem CID 107907589) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is 2-bromo-N-cyclohex-2-en-1-yl-3-methylaniline.

Molecular Properties

Compound Name2-bromo-N-cyclohex-2-en-1-yl-3-methylaniline
PubChem CID107907589
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC Name2-bromo-N-cyclohex-2-en-1-yl-3-methylaniline
SMILESCc1cccc(NC2C=CCCC2)c1Br
InChIInChI=1S/C13H16BrN/c1-10-6-5-9-12(13(10)14)15-11-7-3-2-4-8-11/h3,5-7,9,11,15H,2,4,8H2,1H3
InChIKeyVUYLQZHLRRPLQM-UHFFFAOYSA-N
XLogP4.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-(3-fluoro-2-methylphenyl)cyclooct-2-en-1-amine
CID 114227803
N-cyclohex-2-en-1-yl-2-methylsulfonylaniline
CID 71920706
N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline
CID 101110107
3-bromo-N-cyclohex-2-en-1-yl-5-methylaniline
CID 107908431
(2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine
CID 114227908
2-(cyclohex-2-en-1-ylamino)benzoic acid
CID 56648257
4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile
CID 107908502
N-cyclohex-2-en-1-yl-2,4-dimethoxyaniline
CID 107906285
(2E)-N-(5-bromo-2-chlorophenyl)cyclooct-2-en-1-amine
CID 114227821
N-cyclohex-2-en-1-yl-3-iodoaniline
CID 107906519
N-cyclohex-2-en-1-yl-2,5-dimethoxyaniline
CID 14931345
2-chloro-N-cyclohex-2-en-1-yl-5-fluoroaniline
CID 107908419

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-cyclohex-2-en-1-yl-3-methylaniline?
The IUPAC name of 2-bromo-N-cyclohex-2-en-1-yl-3-methylaniline (CID 107907589) is 2-bromo-N-cyclohex-2-en-1-yl-3-methylaniline.
What is the SMILES notation for 2-bromo-N-cyclohex-2-en-1-yl-3-methylaniline?
The canonical SMILES for 2-bromo-N-cyclohex-2-en-1-yl-3-methylaniline is Cc1cccc(NC2C=CCCC2)c1Br.
What is the InChIKey of 2-bromo-N-cyclohex-2-en-1-yl-3-methylaniline?
The InChIKey is VUYLQZHLRRPLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c1-10-6-5-9-12(13(10)14)15-11-7-3-2-4-8-11/h3,5-7,9,11,15H,2,4,8H2,1H3.
What are the key properties of 2-bromo-N-cyclohex-2-en-1-yl-3-methylaniline?
2-bromo-N-cyclohex-2-en-1-yl-3-methylaniline has a molecular weight of 266.18 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-cyclohex-2-en-1-yl-3-methylaniline is sourced from PubChem (CID 107907589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).