N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline

C17H22BrN — CID 107571952

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline
SMILESCc1cc(NC(C)C2CC3C=CC2C3)cc(C)c1Br
InChIInChI=1S/C17H22BrN/c1-10-6-15(7-11(2)17(10)18)19-12(3)16-9-13-4-5-14(16)8-13/h4-7,12-14,16,19H,8-9H2,1-3H3
InChIKeyLWKKXZFDQBBDOJ-UHFFFAOYSA-N
MW320.27 g/mol
LogP5.08
Rot. Bonds3

About N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline (PubChem CID 107571952) has the molecular formula C17H22BrN and a molecular weight of 320.27 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline
PubChem CID107571952
Molecular FormulaC17H22BrN
Molecular Weight320.27 g/mol
Exact Mass319.09
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline
SMILESCc1cc(NC(C)C2CC3C=CC2C3)cc(C)c1Br
InChIInChI=1S/C17H22BrN/c1-10-6-15(7-11(2)17(10)18)19-12(3)16-9-13-4-5-14(16)8-13/h4-7,12-14,16,19H,8-9H2,1-3H3
InChIKeyLWKKXZFDQBBDOJ-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.27
LogP ≤ 55.08
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

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CID 478550
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4-Bromo-N-decyl-3-(trifluoromethyl)aniline
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4-bromo-N-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)aniline
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(4-Bromo-3,5-dimethyl-phenyl)-(2-fluoro-ethyl)-amine
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4-bromo-3-methyl-N-[(2R)-1,1,1-trifluorobutan-2-yl]aniline
CID 157901614
N-[2-(2-bromophenyl)propyl]aniline
CID 135385172
4-bromo-N-(1-cyclohexylethyl)aniline
CID 12174321
4-bromo-N-[1-(4-methylphenyl)ethyl]aniline
CID 43106457
4-bromo-N-(1-phenylpentyl)aniline
CID 43762744
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CID 102478599

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline (CID 107571952) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline is Cc1cc(NC(C)C2CC3C=CC2C3)cc(C)c1Br.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline?
The InChIKey is LWKKXZFDQBBDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN/c1-10-6-15(7-11(2)17(10)18)19-12(3)16-9-13-4-5-14(16)8-13/h4-7,12-14,16,19H,8-9H2,1-3H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline has a molecular weight of 320.27 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline is sourced from PubChem (CID 107571952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).