1-chloro-N-(3-chloroprop-2-enyl)hexan-1-amine

C9H17Cl2N — CID 174060220

IUPAC1-chloro-N-(3-chloroprop-2-enyl)hexan-1-amine
SMILESCCCCCC(Cl)NCC=CCl
InChIInChI=1S/C9H17Cl2N/c1-2-3-4-6-9(11)12-8-5-7-10/h5,7,9,12H,2-4,6,8H2,1H3
InChIKeyMVVMCRGELDNBPK-UHFFFAOYSA-N
MW210.15 g/mol
LogP3.47
Rot. Bonds7

About 1-chloro-N-(3-chloroprop-2-enyl)hexan-1-amine

1-chloro-N-(3-chloroprop-2-enyl)hexan-1-amine (PubChem CID 174060220) has the molecular formula C9H17Cl2N and a molecular weight of 210.15 g/mol. Its IUPAC name is 1-chloro-N-(3-chloroprop-2-enyl)hexan-1-amine.

Molecular Properties

Compound Name1-chloro-N-(3-chloroprop-2-enyl)hexan-1-amine
PubChem CID174060220
Molecular FormulaC9H17Cl2N
Molecular Weight210.15 g/mol
Exact Mass209.07
IUPAC Name1-chloro-N-(3-chloroprop-2-enyl)hexan-1-amine
SMILESCCCCCC(Cl)NCC=CCl
InChIInChI=1S/C9H17Cl2N/c1-2-3-4-6-9(11)12-8-5-7-10/h5,7,9,12H,2-4,6,8H2,1H3
InChIKeyMVVMCRGELDNBPK-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(3-chloroprop-2-enyl)hexan-1-amine?
The IUPAC name of 1-chloro-N-(3-chloroprop-2-enyl)hexan-1-amine (CID 174060220) is 1-chloro-N-(3-chloroprop-2-enyl)hexan-1-amine.
What is the SMILES notation for 1-chloro-N-(3-chloroprop-2-enyl)hexan-1-amine?
The canonical SMILES for 1-chloro-N-(3-chloroprop-2-enyl)hexan-1-amine is CCCCCC(Cl)NCC=CCl.
What is the InChIKey of 1-chloro-N-(3-chloroprop-2-enyl)hexan-1-amine?
The InChIKey is MVVMCRGELDNBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl2N/c1-2-3-4-6-9(11)12-8-5-7-10/h5,7,9,12H,2-4,6,8H2,1H3.
What are the key properties of 1-chloro-N-(3-chloroprop-2-enyl)hexan-1-amine?
1-chloro-N-(3-chloroprop-2-enyl)hexan-1-amine has a molecular weight of 210.15 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(3-chloroprop-2-enyl)hexan-1-amine is sourced from PubChem (CID 174060220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).