1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine

C13H28ClNO — CID 106167328

IUPAC1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine
SMILESCCC(C)(CCCl)NCCOCCC(C)C
InChIInChI=1S/C13H28ClNO/c1-5-13(4,7-8-14)15-9-11-16-10-6-12(2)3/h12,15H,5-11H2,1-4H3
InChIKeyVXPLCVXRARWTRA-UHFFFAOYSA-N
MW249.83 g/mol
LogP3.44
Rot. Bonds10

About 1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine

1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine (PubChem CID 106167328) has the molecular formula C13H28ClNO and a molecular weight of 249.83 g/mol. Its IUPAC name is 1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine.

Molecular Properties

Compound Name1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine
PubChem CID106167328
Molecular FormulaC13H28ClNO
Molecular Weight249.83 g/mol
Exact Mass249.19
IUPAC Name1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine
SMILESCCC(C)(CCCl)NCCOCCC(C)C
InChIInChI=1S/C13H28ClNO/c1-5-13(4,7-8-14)15-9-11-16-10-6-12(2)3/h12,15H,5-11H2,1-4H3
InChIKeyVXPLCVXRARWTRA-UHFFFAOYSA-N
XLogP3.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.83
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine?
The IUPAC name of 1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine (CID 106167328) is 1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine.
What is the SMILES notation for 1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine?
The canonical SMILES for 1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine is CCC(C)(CCCl)NCCOCCC(C)C.
What is the InChIKey of 1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine?
The InChIKey is VXPLCVXRARWTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28ClNO/c1-5-13(4,7-8-14)15-9-11-16-10-6-12(2)3/h12,15H,5-11H2,1-4H3.
What are the key properties of 1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine?
1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine has a molecular weight of 249.83 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-N-[2-(3-methylbutoxy)ethyl]pentan-3-amine is sourced from PubChem (CID 106167328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).