1-[3-(2-chloropropyl)phenyl]pentan-3-imine

C14H20ClN — CID 91211432

IUPAC1-[3-(2-chloropropyl)phenyl]pentan-3-imine
SMILES[H]/N=C(\CC)CCc1cccc(CC(C)Cl)c1
InChIInChI=1S/C14H20ClN/c1-3-14(16)8-7-12-5-4-6-13(10-12)9-11(2)15/h4-6,10-11,16H,3,7-9H2,1-2H3/b16-14+
InChIKeyGUMBHCWNLBCJMV-JQIJEIRASA-N
MW237.77 g/mol
LogP4.22
Rot. Bonds6

About 1-[3-(2-chloropropyl)phenyl]pentan-3-imine

1-[3-(2-chloropropyl)phenyl]pentan-3-imine (PubChem CID 91211432) has the molecular formula C14H20ClN and a molecular weight of 237.77 g/mol. Its IUPAC name is 1-[3-(2-chloropropyl)phenyl]pentan-3-imine.

Molecular Properties

Compound Name1-[3-(2-chloropropyl)phenyl]pentan-3-imine
PubChem CID91211432
Molecular FormulaC14H20ClN
Molecular Weight237.77 g/mol
Exact Mass237.13
IUPAC Name1-[3-(2-chloropropyl)phenyl]pentan-3-imine
SMILES[H]/N=C(\CC)CCc1cccc(CC(C)Cl)c1
InChIInChI=1S/C14H20ClN/c1-3-14(16)8-7-12-5-4-6-13(10-12)9-11(2)15/h4-6,10-11,16H,3,7-9H2,1-2H3/b16-14+
InChIKeyGUMBHCWNLBCJMV-JQIJEIRASA-N
XLogP4.22
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.77
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloropropyl)phenyl]pentan-3-imine?
The IUPAC name of 1-[3-(2-chloropropyl)phenyl]pentan-3-imine (CID 91211432) is 1-[3-(2-chloropropyl)phenyl]pentan-3-imine.
What is the SMILES notation for 1-[3-(2-chloropropyl)phenyl]pentan-3-imine?
The canonical SMILES for 1-[3-(2-chloropropyl)phenyl]pentan-3-imine is [H]/N=C(\CC)CCc1cccc(CC(C)Cl)c1.
What is the InChIKey of 1-[3-(2-chloropropyl)phenyl]pentan-3-imine?
The InChIKey is GUMBHCWNLBCJMV-JQIJEIRASA-N. The full InChI is InChI=1S/C14H20ClN/c1-3-14(16)8-7-12-5-4-6-13(10-12)9-11(2)15/h4-6,10-11,16H,3,7-9H2,1-2H3/b16-14+.
What are the key properties of 1-[3-(2-chloropropyl)phenyl]pentan-3-imine?
1-[3-(2-chloropropyl)phenyl]pentan-3-imine has a molecular weight of 237.77 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloropropyl)phenyl]pentan-3-imine is sourced from PubChem (CID 91211432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).