N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline

C14H16BrN — CID 43762851

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline
SMILESBrc1cccc(NCC2CC3C=CC2C3)c1
InChIInChI=1S/C14H16BrN/c15-13-2-1-3-14(8-13)16-9-12-7-10-4-5-11(12)6-10/h1-5,8,10-12,16H,6-7,9H2
InChIKeyOVLIJAOSHSQJPA-UHFFFAOYSA-N
MW278.19 g/mol
LogP4.07
Rot. Bonds3

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline (PubChem CID 43762851) has the molecular formula C14H16BrN and a molecular weight of 278.19 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline
PubChem CID43762851
Molecular FormulaC14H16BrN
Molecular Weight278.19 g/mol
Exact Mass277.05
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline
SMILESBrc1cccc(NCC2CC3C=CC2C3)c1
InChIInChI=1S/C14H16BrN/c15-13-2-1-3-14(8-13)16-9-12-7-10-4-5-11(12)6-10/h1-5,8,10-12,16H,6-7,9H2
InChIKeyOVLIJAOSHSQJPA-UHFFFAOYSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 54.07
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

N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]aniline
CID 93281000
methyl N-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)phenyl]carbamate
CID 60942839
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyridin-3-amine
CID 98119288
(1R)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(3-bromophenyl)ethanamine
CID 81382032
3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,N-dimethylbenzenesulfonamide
CID 43784813
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,5-dichloroaniline
CID 43760335
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-bromo-2,6-difluoroaniline
CID 65467908
1-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43778721
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-bromo-5-methylaniline
CID 82761415
N-[4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-methylphenyl]acetamide
CID 43778979
4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-chlorobenzamide
CID 43789197
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53272863

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline (CID 43762851) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline is Brc1cccc(NCC2CC3C=CC2C3)c1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline?
The InChIKey is OVLIJAOSHSQJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN/c15-13-2-1-3-14(8-13)16-9-12-7-10-4-5-11(12)6-10/h1-5,8,10-12,16H,6-7,9H2.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline has a molecular weight of 278.19 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-bromoaniline is sourced from PubChem (CID 43762851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).