3-chloro-N-[(E)-3-chloroprop-2-enyl]-2-methylpropan-1-amine

C7H13Cl2N — CID 107901076

IUPAC3-chloro-N-[(E)-3-chloroprop-2-enyl]-2-methylpropan-1-amine
SMILESCC(CCl)CNC/C=C/Cl
InChIInChI=1S/C7H13Cl2N/c1-7(5-9)6-10-4-2-3-8/h2-3,7,10H,4-6H2,1H3/b3-2+
InChIKeyGOTSLONSZYAMHF-NSCUHMNNSA-N
MW182.09 g/mol
LogP2.20
Rot. Bonds5

About 3-chloro-N-[(E)-3-chloroprop-2-enyl]-2-methylpropan-1-amine

3-chloro-N-[(E)-3-chloroprop-2-enyl]-2-methylpropan-1-amine (PubChem CID 107901076) has the molecular formula C7H13Cl2N and a molecular weight of 182.09 g/mol. Its IUPAC name is 3-chloro-N-[(E)-3-chloroprop-2-enyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(E)-3-chloroprop-2-enyl]-2-methylpropan-1-amine
PubChem CID107901076
Molecular FormulaC7H13Cl2N
Molecular Weight182.09 g/mol
Exact Mass181.04
IUPAC Name3-chloro-N-[(E)-3-chloroprop-2-enyl]-2-methylpropan-1-amine
SMILESCC(CCl)CNC/C=C/Cl
InChIInChI=1S/C7H13Cl2N/c1-7(5-9)6-10-4-2-3-8/h2-3,7,10H,4-6H2,1H3/b3-2+
InChIKeyGOTSLONSZYAMHF-NSCUHMNNSA-N
XLogP2.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.09
LogP ≤ 52.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-3-chloroprop-2-enyl]-2-methylpropan-1-amine?
The IUPAC name of 3-chloro-N-[(E)-3-chloroprop-2-enyl]-2-methylpropan-1-amine (CID 107901076) is 3-chloro-N-[(E)-3-chloroprop-2-enyl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[(E)-3-chloroprop-2-enyl]-2-methylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[(E)-3-chloroprop-2-enyl]-2-methylpropan-1-amine is CC(CCl)CNC/C=C/Cl.
What is the InChIKey of 3-chloro-N-[(E)-3-chloroprop-2-enyl]-2-methylpropan-1-amine?
The InChIKey is GOTSLONSZYAMHF-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H13Cl2N/c1-7(5-9)6-10-4-2-3-8/h2-3,7,10H,4-6H2,1H3/b3-2+.
What are the key properties of 3-chloro-N-[(E)-3-chloroprop-2-enyl]-2-methylpropan-1-amine?
3-chloro-N-[(E)-3-chloroprop-2-enyl]-2-methylpropan-1-amine has a molecular weight of 182.09 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-3-chloroprop-2-enyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107901076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).