N-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine

C14H18ClN — CID 107561085

IUPACN-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine
SMILESCc1ccc(/C=C/CCNC2CC2)cc1Cl
InChIInChI=1S/C14H18ClN/c1-11-5-6-12(10-14(11)15)4-2-3-9-16-13-7-8-13/h2,4-6,10,13,16H,3,7-9H2,1H3/b4-2+
InChIKeyABAJSISODIJAGK-DUXPYHPUSA-N
MW235.76 g/mol
LogP3.80
Rot. Bonds5

About N-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine

N-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine (PubChem CID 107561085) has the molecular formula C14H18ClN and a molecular weight of 235.76 g/mol. Its IUPAC name is N-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine
PubChem CID107561085
Molecular FormulaC14H18ClN
Molecular Weight235.76 g/mol
Exact Mass235.11
IUPAC NameN-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine
SMILESCc1ccc(/C=C/CCNC2CC2)cc1Cl
InChIInChI=1S/C14H18ClN/c1-11-5-6-12(10-14(11)15)4-2-3-9-16-13-7-8-13/h2,4-6,10,13,16H,3,7-9H2,1H3/b4-2+
InChIKeyABAJSISODIJAGK-DUXPYHPUSA-N
XLogP3.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.76
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine?
The IUPAC name of N-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine (CID 107561085) is N-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine?
The canonical SMILES for N-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine is Cc1ccc(/C=C/CCNC2CC2)cc1Cl.
What is the InChIKey of N-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine?
The InChIKey is ABAJSISODIJAGK-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H18ClN/c1-11-5-6-12(10-14(11)15)4-2-3-9-16-13-7-8-13/h2,4-6,10,13,16H,3,7-9H2,1H3/b4-2+.
What are the key properties of N-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine?
N-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine has a molecular weight of 235.76 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine is sourced from PubChem (CID 107561085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).