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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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).