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

C12H26ClNO — CID 65024451

IUPAC1-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]butan-2-amine
SMILESCCC(C)(CCl)NCCOCCC(C)C
InChIInChI=1S/C12H26ClNO/c1-5-12(4,10-13)14-7-9-15-8-6-11(2)3/h11,14H,5-10H2,1-4H3
InChIKeyIXKFVLVLQXTHDE-UHFFFAOYSA-N
MW235.80 g/mol
LogP3.05
Rot. Bonds9

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

1-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]butan-2-amine (PubChem CID 65024451) has the molecular formula C12H26ClNO and a molecular weight of 235.80 g/mol. Its IUPAC name is 1-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]butan-2-amine.

Molecular Properties

Compound Name1-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]butan-2-amine
PubChem CID65024451
Molecular FormulaC12H26ClNO
Molecular Weight235.80 g/mol
Exact Mass235.17
IUPAC Name1-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]butan-2-amine
SMILESCCC(C)(CCl)NCCOCCC(C)C
InChIInChI=1S/C12H26ClNO/c1-5-12(4,10-13)14-7-9-15-8-6-11(2)3/h11,14H,5-10H2,1-4H3
InChIKeyIXKFVLVLQXTHDE-UHFFFAOYSA-N
XLogP3.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.80
LogP ≤ 53.05
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-2-methyl-N-[2-(3-methylbutoxy)ethyl]butan-2-amine?
The IUPAC name of 1-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]butan-2-amine (CID 65024451) is 1-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]butan-2-amine.
What is the SMILES notation for 1-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]butan-2-amine?
The canonical SMILES for 1-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]butan-2-amine is CCC(C)(CCl)NCCOCCC(C)C.
What is the InChIKey of 1-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]butan-2-amine?
The InChIKey is IXKFVLVLQXTHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClNO/c1-5-12(4,10-13)14-7-9-15-8-6-11(2)3/h11,14H,5-10H2,1-4H3.
What are the key properties of 1-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]butan-2-amine?
1-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]butan-2-amine has a molecular weight of 235.80 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]butan-2-amine is sourced from PubChem (CID 65024451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).