N-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane

C12H24ClN — CID 175313785

IUPACN-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane
SMILESC/C=C/CNC1CC1.CCCCCCl
InChIInChI=1S/C7H13N.C5H11Cl/c1-2-3-6-8-7-4-5-7;1-2-3-4-5-6/h2-3,7-8H,4-6H2,1H3;2-5H2,1H3/b3-2+;
InChIKeyMNXNWWOGTRLWTE-SQQVDAMQSA-N
MW217.78 g/mol
LogP3.73
Rot. Bonds6

About N-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane

N-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane (PubChem CID 175313785) has the molecular formula C12H24ClN and a molecular weight of 217.78 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane
PubChem CID175313785
Molecular FormulaC12H24ClN
Molecular Weight217.78 g/mol
Exact Mass217.16
IUPAC NameN-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane
SMILESC/C=C/CNC1CC1.CCCCCCl
InChIInChI=1S/C7H13N.C5H11Cl/c1-2-3-6-8-7-4-5-7;1-2-3-4-5-6/h2-3,7-8H,4-6H2,1H3;2-5H2,1H3/b3-2+;
InChIKeyMNXNWWOGTRLWTE-SQQVDAMQSA-N
XLogP3.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.78
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane?
The IUPAC name of N-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane (CID 175313785) is N-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane.
What is the SMILES notation for N-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane?
The canonical SMILES for N-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane is C/C=C/CNC1CC1.CCCCCCl.
What is the InChIKey of N-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane?
The InChIKey is MNXNWWOGTRLWTE-SQQVDAMQSA-N. The full InChI is InChI=1S/C7H13N.C5H11Cl/c1-2-3-6-8-7-4-5-7;1-2-3-4-5-6/h2-3,7-8H,4-6H2,1H3;2-5H2,1H3/b3-2+;.
What are the key properties of N-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane?
N-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane has a molecular weight of 217.78 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]cyclopropanamine;1-chloropentane is sourced from PubChem (CID 175313785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).