1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine

C12H24ClNO — CID 65025433

IUPAC1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine
SMILESCC(C)CC(CCl)NCC1CCOCC1
InChIInChI=1S/C12H24ClNO/c1-10(2)7-12(8-13)14-9-11-3-5-15-6-4-11/h10-12,14H,3-9H2,1-2H3
InChIKeyWCQXWTGVOVXLGN-UHFFFAOYSA-N
MW233.78 g/mol
LogP2.66
Rot. Bonds6

About 1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine

1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine (PubChem CID 65025433) has the molecular formula C12H24ClNO and a molecular weight of 233.78 g/mol. Its IUPAC name is 1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine.

Molecular Properties

Compound Name1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine
PubChem CID65025433
Molecular FormulaC12H24ClNO
Molecular Weight233.78 g/mol
Exact Mass233.15
IUPAC Name1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine
SMILESCC(C)CC(CCl)NCC1CCOCC1
InChIInChI=1S/C12H24ClNO/c1-10(2)7-12(8-13)14-9-11-3-5-15-6-4-11/h10-12,14H,3-9H2,1-2H3
InChIKeyWCQXWTGVOVXLGN-UHFFFAOYSA-N
XLogP2.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.78
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine?
The IUPAC name of 1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine (CID 65025433) is 1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine.
What is the SMILES notation for 1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine?
The canonical SMILES for 1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine is CC(C)CC(CCl)NCC1CCOCC1.
What is the InChIKey of 1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine?
The InChIKey is WCQXWTGVOVXLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO/c1-10(2)7-12(8-13)14-9-11-3-5-15-6-4-11/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine?
1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine has a molecular weight of 233.78 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methyl-N-(oxan-4-ylmethyl)pentan-2-amine is sourced from PubChem (CID 65025433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).