5-(4-chlorophenyl)heptan-2-amine

C13H20ClN — CID 83931168

IUPAC5-(4-chlorophenyl)heptan-2-amine
SMILESCCC(CCC(C)N)c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClN/c1-3-11(5-4-10(2)15)12-6-8-13(14)9-7-12/h6-11H,3-5,15H2,1-2H3
InChIKeyQBTMRAAAYQEWKN-UHFFFAOYSA-N
MW225.76 g/mol
LogP3.96
Rot. Bonds5

About 5-(4-chlorophenyl)heptan-2-amine

5-(4-chlorophenyl)heptan-2-amine (PubChem CID 83931168) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)heptan-2-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)heptan-2-amine
PubChem CID83931168
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name5-(4-chlorophenyl)heptan-2-amine
SMILESCCC(CCC(C)N)c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClN/c1-3-11(5-4-10(2)15)12-6-8-13(14)9-7-12/h6-11H,3-5,15H2,1-2H3
InChIKeyQBTMRAAAYQEWKN-UHFFFAOYSA-N
XLogP3.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)heptan-2-amine?
The IUPAC name of 5-(4-chlorophenyl)heptan-2-amine (CID 83931168) is 5-(4-chlorophenyl)heptan-2-amine.
What is the SMILES notation for 5-(4-chlorophenyl)heptan-2-amine?
The canonical SMILES for 5-(4-chlorophenyl)heptan-2-amine is CCC(CCC(C)N)c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)heptan-2-amine?
The InChIKey is QBTMRAAAYQEWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-3-11(5-4-10(2)15)12-6-8-13(14)9-7-12/h6-11H,3-5,15H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)heptan-2-amine?
5-(4-chlorophenyl)heptan-2-amine has a molecular weight of 225.76 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)heptan-2-amine is sourced from PubChem (CID 83931168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).