4-(3-chloro-2-pentylphenyl)cyclohexa-1,5-diene-1,4-diamine

C17H23ClN2 — CID 175295106

IUPAC4-(3-chloro-2-pentylphenyl)cyclohexa-1,5-diene-1,4-diamine
SMILESCCCCCc1c(Cl)cccc1C1(N)C=CC(N)=CC1
InChIInChI=1S/C17H23ClN2/c1-2-3-4-6-14-15(7-5-8-16(14)18)17(20)11-9-13(19)10-12-17/h5,7-11H,2-4,6,12,19-20H2,1H3
InChIKeyJSZRVYWELBTEOE-UHFFFAOYSA-N
MW290.84 g/mol
LogP4.03
Rot. Bonds5

About 4-(3-chloro-2-pentylphenyl)cyclohexa-1,5-diene-1,4-diamine

4-(3-chloro-2-pentylphenyl)cyclohexa-1,5-diene-1,4-diamine (PubChem CID 175295106) has the molecular formula C17H23ClN2 and a molecular weight of 290.84 g/mol. Its IUPAC name is 4-(3-chloro-2-pentylphenyl)cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-(3-chloro-2-pentylphenyl)cyclohexa-1,5-diene-1,4-diamine
PubChem CID175295106
Molecular FormulaC17H23ClN2
Molecular Weight290.84 g/mol
Exact Mass290.15
IUPAC Name4-(3-chloro-2-pentylphenyl)cyclohexa-1,5-diene-1,4-diamine
SMILESCCCCCc1c(Cl)cccc1C1(N)C=CC(N)=CC1
InChIInChI=1S/C17H23ClN2/c1-2-3-4-6-14-15(7-5-8-16(14)18)17(20)11-9-13(19)10-12-17/h5,7-11H,2-4,6,12,19-20H2,1H3
InChIKeyJSZRVYWELBTEOE-UHFFFAOYSA-N
XLogP4.03
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.84
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pentylphenyl)cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-(3-chloro-2-pentylphenyl)cyclohexa-1,5-diene-1,4-diamine (CID 175295106) is 4-(3-chloro-2-pentylphenyl)cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-(3-chloro-2-pentylphenyl)cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-(3-chloro-2-pentylphenyl)cyclohexa-1,5-diene-1,4-diamine is CCCCCc1c(Cl)cccc1C1(N)C=CC(N)=CC1.
What is the InChIKey of 4-(3-chloro-2-pentylphenyl)cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is JSZRVYWELBTEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2/c1-2-3-4-6-14-15(7-5-8-16(14)18)17(20)11-9-13(19)10-12-17/h5,7-11H,2-4,6,12,19-20H2,1H3.
What are the key properties of 4-(3-chloro-2-pentylphenyl)cyclohexa-1,5-diene-1,4-diamine?
4-(3-chloro-2-pentylphenyl)cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 290.84 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pentylphenyl)cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 175295106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).