2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine

C17H23ClN2 — CID 43790059

IUPAC2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCC(Nc1cc(Cl)ccc1N(C)C)C1CC2C=CC1C2
InChIInChI=1S/C17H23ClN2/c1-11(15-9-12-4-5-13(15)8-12)19-16-10-14(18)6-7-17(16)20(2)3/h4-7,10-13,15,19H,8-9H2,1-3H3
InChIKeyPJNQAFLSTNQZKS-UHFFFAOYSA-N
MW290.84 g/mol
LogP4.42
Rot. Bonds4

About 2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine

2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine (PubChem CID 43790059) has the molecular formula C17H23ClN2 and a molecular weight of 290.84 g/mol. Its IUPAC name is 2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
PubChem CID43790059
Molecular FormulaC17H23ClN2
Molecular Weight290.84 g/mol
Exact Mass290.15
IUPAC Name2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCC(Nc1cc(Cl)ccc1N(C)C)C1CC2C=CC1C2
InChIInChI=1S/C17H23ClN2/c1-11(15-9-12-4-5-13(15)8-12)19-16-10-14(18)6-7-17(16)20(2)3/h4-7,10-13,15,19H,8-9H2,1-3H3
InChIKeyPJNQAFLSTNQZKS-UHFFFAOYSA-N
XLogP4.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.84
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

o-Phenylenediamine, 4-chloro-N-(2-(diethylamino)ethyl)-
CID 379214
(2-Amino-4-chlorophenyl)(1-phenylethyl)amine
CID 2922026
Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-(4-chlorophenyl)-
CID 3077047
Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-(3-chlorophenyl)-
CID 3077048
4-chloro-N-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]aniline
CID 46193733
N~1~-Benzyl-4-chlorobenzene-1,2-diamine
CID 2385942
5-N-(4-chlorophenyl)-1-N-fluoro-4-octylhexane-1,5-diamine
CID 57279116
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(3-chlorophenyl)piperazine
CID 2846174
4-chloro-N-(2-phenylcyclopentyl)aniline
CID 164670805
4-chloro-2-N-[1-(4-fluorophenyl)ethyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43226967
4-chloro-2-N-[(2-fluorophenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43231317
4-Chloro-N2-[(4-fluorophenyl)methyl]-N1,N1-dimethyl-1,2-benzenediamine
CID 43231398

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine (CID 43790059) is 2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine is CC(Nc1cc(Cl)ccc1N(C)C)C1CC2C=CC1C2.
What is the InChIKey of 2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine?
The InChIKey is PJNQAFLSTNQZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2/c1-11(15-9-12-4-5-13(15)8-12)19-16-10-14(18)6-7-17(16)20(2)3/h4-7,10-13,15,19H,8-9H2,1-3H3.
What are the key properties of 2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine?
2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine has a molecular weight of 290.84 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 43790059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).