N-(3-chloropropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine

C13H28ClN — CID 14457389

IUPACN-(3-chloropropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine
SMILESCC(C)CCN(CCCCl)CCC(C)C
InChIInChI=1S/C13H28ClN/c1-12(2)6-10-15(9-5-8-14)11-7-13(3)4/h12-13H,5-11H2,1-4H3
InChIKeyWHVURQUKPXHXPY-UHFFFAOYSA-N
MW233.83 g/mol
LogP4.01
Rot. Bonds9

About N-(3-chloropropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine

N-(3-chloropropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine (PubChem CID 14457389) has the molecular formula C13H28ClN and a molecular weight of 233.83 g/mol. Its IUPAC name is N-(3-chloropropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine.

Molecular Properties

Compound NameN-(3-chloropropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine
PubChem CID14457389
Molecular FormulaC13H28ClN
Molecular Weight233.83 g/mol
Exact Mass233.19
IUPAC NameN-(3-chloropropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine
SMILESCC(C)CCN(CCCCl)CCC(C)C
InChIInChI=1S/C13H28ClN/c1-12(2)6-10-15(9-5-8-14)11-7-13(3)4/h12-13H,5-11H2,1-4H3
InChIKeyWHVURQUKPXHXPY-UHFFFAOYSA-N
XLogP4.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.83
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine?
The IUPAC name of N-(3-chloropropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine (CID 14457389) is N-(3-chloropropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine.
What is the SMILES notation for N-(3-chloropropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine?
The canonical SMILES for N-(3-chloropropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine is CC(C)CCN(CCCCl)CCC(C)C.
What is the InChIKey of N-(3-chloropropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine?
The InChIKey is WHVURQUKPXHXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28ClN/c1-12(2)6-10-15(9-5-8-14)11-7-13(3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of N-(3-chloropropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine?
N-(3-chloropropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine has a molecular weight of 233.83 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine is sourced from PubChem (CID 14457389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).