1-(3-chloro-4-methylphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethane-1,2-diamine

C16H23ClN2 — CID 106173322

IUPAC1-(3-chloro-4-methylphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethane-1,2-diamine
SMILESCc1ccc(C(CN)NCCC2=CCCC2)cc1Cl
InChIInChI=1S/C16H23ClN2/c1-12-6-7-14(10-15(12)17)16(11-18)19-9-8-13-4-2-3-5-13/h4,6-7,10,16,19H,2-3,5,8-9,11,18H2,1H3
InChIKeyXITIQQGLXKMMOB-UHFFFAOYSA-N
MW278.83 g/mol
LogP3.74
Rot. Bonds6

About 1-(3-chloro-4-methylphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethane-1,2-diamine

1-(3-chloro-4-methylphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethane-1,2-diamine (PubChem CID 106173322) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethane-1,2-diamine
PubChem CID106173322
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name1-(3-chloro-4-methylphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethane-1,2-diamine
SMILESCc1ccc(C(CN)NCCC2=CCCC2)cc1Cl
InChIInChI=1S/C16H23ClN2/c1-12-6-7-14(10-15(12)17)16(11-18)19-9-8-13-4-2-3-5-13/h4,6-7,10,16,19H,2-3,5,8-9,11,18H2,1H3
InChIKeyXITIQQGLXKMMOB-UHFFFAOYSA-N
XLogP3.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclopenten-1-yl)ethyl]-1-(4-methylphenyl)ethane-1,2-diamine
CID 106173196
N-[2-(cyclopenten-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)ethane-1,2-diamine
CID 106173203
N-[2-(cyclopenten-1-yl)ethyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 106173235
1-(3-chloro-4-methylphenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
CID 106817559
N-[2-(cyclopenten-1-yl)ethyl]-1-(2,4-dimethoxyphenyl)ethane-1,2-diamine
CID 106173418
1-(3-chloro-4-methylphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 106817471
2-(3-chloro-4-methylphenyl)-2-(2,2-dimethylhydrazinyl)ethanamine
CID 106817514
N-(3-chloro-4-methylphenyl)-1-(3,4-dichlorophenyl)ethane-1,2-diamine
CID 104721774
N-[2-(cyclopenten-1-yl)ethyl]-1-phenylpropan-1-amine
CID 103843122
1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 107560280
N-[2-(cyclopenten-1-yl)ethyl]-1-(2,4,6-trimethylphenyl)ethanamine
CID 106169878
N-[2-(cyclopenten-1-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 106169038

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethane-1,2-diamine (CID 106173322) is 1-(3-chloro-4-methylphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethane-1,2-diamine is Cc1ccc(C(CN)NCCC2=CCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethane-1,2-diamine?
The InChIKey is XITIQQGLXKMMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-12-6-7-14(10-15(12)17)16(11-18)19-9-8-13-4-2-3-5-13/h4,6-7,10,16,19H,2-3,5,8-9,11,18H2,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethane-1,2-diamine?
1-(3-chloro-4-methylphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethane-1,2-diamine has a molecular weight of 278.83 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 106173322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).