3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine

C7H13Cl2N — CID 106439962

IUPAC3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine
SMILESCC(=CCl)CNCCCCl
InChIInChI=1S/C7H13Cl2N/c1-7(5-9)6-10-4-2-3-8/h5,10H,2-4,6H2,1H3
InChIKeyNXQOZIMWQKGLOJ-UHFFFAOYSA-N
MW182.09 g/mol
LogP2.35
Rot. Bonds5

About 3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine

3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine (PubChem CID 106439962) has the molecular formula C7H13Cl2N and a molecular weight of 182.09 g/mol. Its IUPAC name is 3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine
PubChem CID106439962
Molecular FormulaC7H13Cl2N
Molecular Weight182.09 g/mol
Exact Mass181.04
IUPAC Name3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine
SMILESCC(=CCl)CNCCCCl
InChIInChI=1S/C7H13Cl2N/c1-7(5-9)6-10-4-2-3-8/h5,10H,2-4,6H2,1H3
InChIKeyNXQOZIMWQKGLOJ-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
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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Related Compounds

N-(3-chloro-2-methylprop-2-enyl)-N',N'-dimethylpropane-1,3-diamine
CID 106437388
3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 106437778
3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 106437777
3-[(3-chloro-2-methylprop-2-enyl)amino]propanamide
CID 106437480
1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol
CID 106438119
N-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine
CID 106438114
3-chloro-N-(cyclopropylmethyl)-2-methylprop-2-en-1-amine
CID 106437274
3-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylprop-2-en-1-amine
CID 106438286
3-chloro-2-methyl-N-[2-(4-methylcyclohexyl)ethyl]prop-2-en-1-amine
CID 106437789
N-butyl-2-methylbut-2-en-1-amine
CID 76568540
N-methyl-N'-[(E)-2-methylbut-2-enyl]propane-1,3-diamine
CID 135177358
(E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 106437319

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine?
The IUPAC name of 3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine (CID 106439962) is 3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine.
What is the SMILES notation for 3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine?
The canonical SMILES for 3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine is CC(=CCl)CNCCCCl.
What is the InChIKey of 3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine?
The InChIKey is NXQOZIMWQKGLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl2N/c1-7(5-9)6-10-4-2-3-8/h5,10H,2-4,6H2,1H3.
What are the key properties of 3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine?
3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine has a molecular weight of 182.09 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine is sourced from PubChem (CID 106439962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).