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

C9H17Cl2N — CID 107901094

IUPAC4-chloro-N-[(E)-3-chloroprop-2-enyl]-2-ethylbutan-1-amine
SMILESCCC(CCCl)CNC/C=C/Cl
InChIInChI=1S/C9H17Cl2N/c1-2-9(4-6-11)8-12-7-3-5-10/h3,5,9,12H,2,4,6-8H2,1H3/b5-3+
InChIKeyIOQUKBWKMMMSOX-HWKANZROSA-N
MW210.15 g/mol
LogP2.98
Rot. Bonds7

About 4-chloro-N-[(E)-3-chloroprop-2-enyl]-2-ethylbutan-1-amine

4-chloro-N-[(E)-3-chloroprop-2-enyl]-2-ethylbutan-1-amine (PubChem CID 107901094) has the molecular formula C9H17Cl2N and a molecular weight of 210.15 g/mol. Its IUPAC name is 4-chloro-N-[(E)-3-chloroprop-2-enyl]-2-ethylbutan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[(E)-3-chloroprop-2-enyl]-2-ethylbutan-1-amine
PubChem CID107901094
Molecular FormulaC9H17Cl2N
Molecular Weight210.15 g/mol
Exact Mass209.07
IUPAC Name4-chloro-N-[(E)-3-chloroprop-2-enyl]-2-ethylbutan-1-amine
SMILESCCC(CCCl)CNC/C=C/Cl
InChIInChI=1S/C9H17Cl2N/c1-2-9(4-6-11)8-12-7-3-5-10/h3,5,9,12H,2,4,6-8H2,1H3/b5-3+
InChIKeyIOQUKBWKMMMSOX-HWKANZROSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 52.98
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 4-chloro-N-[(E)-3-chloroprop-2-enyl]-2-ethylbutan-1-amine?
The IUPAC name of 4-chloro-N-[(E)-3-chloroprop-2-enyl]-2-ethylbutan-1-amine (CID 107901094) is 4-chloro-N-[(E)-3-chloroprop-2-enyl]-2-ethylbutan-1-amine.
What is the SMILES notation for 4-chloro-N-[(E)-3-chloroprop-2-enyl]-2-ethylbutan-1-amine?
The canonical SMILES for 4-chloro-N-[(E)-3-chloroprop-2-enyl]-2-ethylbutan-1-amine is CCC(CCCl)CNC/C=C/Cl.
What is the InChIKey of 4-chloro-N-[(E)-3-chloroprop-2-enyl]-2-ethylbutan-1-amine?
The InChIKey is IOQUKBWKMMMSOX-HWKANZROSA-N. The full InChI is InChI=1S/C9H17Cl2N/c1-2-9(4-6-11)8-12-7-3-5-10/h3,5,9,12H,2,4,6-8H2,1H3/b5-3+.
What are the key properties of 4-chloro-N-[(E)-3-chloroprop-2-enyl]-2-ethylbutan-1-amine?
4-chloro-N-[(E)-3-chloroprop-2-enyl]-2-ethylbutan-1-amine has a molecular weight of 210.15 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-3-chloroprop-2-enyl]-2-ethylbutan-1-amine is sourced from PubChem (CID 107901094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).