4-chloro-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine

C11H22ClNO — CID 63711754

IUPAC4-chloro-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine
SMILESCN(CCCCCl)CC1CCOCC1
InChIInChI=1S/C11H22ClNO/c1-13(7-3-2-6-12)10-11-4-8-14-9-5-11/h11H,2-10H2,1H3
InChIKeyBICRJVFFOMJSID-UHFFFAOYSA-N
MW219.76 g/mol
LogP2.36
Rot. Bonds6

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

4-chloro-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine (PubChem CID 63711754) has the molecular formula C11H22ClNO and a molecular weight of 219.76 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine
PubChem CID63711754
Molecular FormulaC11H22ClNO
Molecular Weight219.76 g/mol
Exact Mass219.14
IUPAC Name4-chloro-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine
SMILESCN(CCCCCl)CC1CCOCC1
InChIInChI=1S/C11H22ClNO/c1-13(7-3-2-6-12)10-11-4-8-14-9-5-11/h11H,2-10H2,1H3
InChIKeyBICRJVFFOMJSID-UHFFFAOYSA-N
XLogP2.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.76
LogP ≤ 52.36
H-Bond Donors ≤ 50
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 4-chloro-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine?
The IUPAC name of 4-chloro-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine (CID 63711754) is 4-chloro-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine.
What is the SMILES notation for 4-chloro-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine?
The canonical SMILES for 4-chloro-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine is CN(CCCCCl)CC1CCOCC1.
What is the InChIKey of 4-chloro-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine?
The InChIKey is BICRJVFFOMJSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO/c1-13(7-3-2-6-12)10-11-4-8-14-9-5-11/h11H,2-10H2,1H3.
What are the key properties of 4-chloro-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine?
4-chloro-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine has a molecular weight of 219.76 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine is sourced from PubChem (CID 63711754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).