N-[4-(2,4-dimethylphenyl)pent-3-enyl]cyclopropanamine

C16H23N — CID 79608046

IUPACN-[4-(2,4-dimethylphenyl)pent-3-enyl]cyclopropanamine
SMILESCC(=CCCNC1CC1)c1ccc(C)cc1C
InChIInChI=1S/C16H23N/c1-12-6-9-16(14(3)11-12)13(2)5-4-10-17-15-7-8-15/h5-6,9,11,15,17H,4,7-8,10H2,1-3H3
InChIKeyWLODGBLQCQDLAF-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.85
Rot. Bonds5

About N-[4-(2,4-dimethylphenyl)pent-3-enyl]cyclopropanamine

N-[4-(2,4-dimethylphenyl)pent-3-enyl]cyclopropanamine (PubChem CID 79608046) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is N-[4-(2,4-dimethylphenyl)pent-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[4-(2,4-dimethylphenyl)pent-3-enyl]cyclopropanamine
PubChem CID79608046
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC NameN-[4-(2,4-dimethylphenyl)pent-3-enyl]cyclopropanamine
SMILESCC(=CCCNC1CC1)c1ccc(C)cc1C
InChIInChI=1S/C16H23N/c1-12-6-9-16(14(3)11-12)13(2)5-4-10-17-15-7-8-15/h5-6,9,11,15,17H,4,7-8,10H2,1-3H3
InChIKeyWLODGBLQCQDLAF-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.85
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-[4-(2,4-dimethylphenyl)pent-3-enyl]cyclopropanamine?
The IUPAC name of N-[4-(2,4-dimethylphenyl)pent-3-enyl]cyclopropanamine (CID 79608046) is N-[4-(2,4-dimethylphenyl)pent-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[4-(2,4-dimethylphenyl)pent-3-enyl]cyclopropanamine?
The canonical SMILES for N-[4-(2,4-dimethylphenyl)pent-3-enyl]cyclopropanamine is CC(=CCCNC1CC1)c1ccc(C)cc1C.
What is the InChIKey of N-[4-(2,4-dimethylphenyl)pent-3-enyl]cyclopropanamine?
The InChIKey is WLODGBLQCQDLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-12-6-9-16(14(3)11-12)13(2)5-4-10-17-15-7-8-15/h5-6,9,11,15,17H,4,7-8,10H2,1-3H3.
What are the key properties of N-[4-(2,4-dimethylphenyl)pent-3-enyl]cyclopropanamine?
N-[4-(2,4-dimethylphenyl)pent-3-enyl]cyclopropanamine has a molecular weight of 229.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethylphenyl)pent-3-enyl]cyclopropanamine is sourced from PubChem (CID 79608046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).