2-chloro-N-(oxan-4-ylmethyl)propan-1-amine

C9H18ClNO — CID 65023827

IUPAC2-chloro-N-(oxan-4-ylmethyl)propan-1-amine
SMILESCC(Cl)CNCC1CCOCC1
InChIInChI=1S/C9H18ClNO/c1-8(10)6-11-7-9-2-4-12-5-3-9/h8-9,11H,2-7H2,1H3
InChIKeyOVARJSANDXQKMR-UHFFFAOYSA-N
MW191.70 g/mol
LogP1.63
Rot. Bonds4

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

2-chloro-N-(oxan-4-ylmethyl)propan-1-amine (PubChem CID 65023827) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is 2-chloro-N-(oxan-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name2-chloro-N-(oxan-4-ylmethyl)propan-1-amine
PubChem CID65023827
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name2-chloro-N-(oxan-4-ylmethyl)propan-1-amine
SMILESCC(Cl)CNCC1CCOCC1
InChIInChI=1S/C9H18ClNO/c1-8(10)6-11-7-9-2-4-12-5-3-9/h8-9,11H,2-7H2,1H3
InChIKeyOVARJSANDXQKMR-UHFFFAOYSA-N
XLogP1.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 51.63
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 2-chloro-N-(oxan-4-ylmethyl)propan-1-amine?
The IUPAC name of 2-chloro-N-(oxan-4-ylmethyl)propan-1-amine (CID 65023827) is 2-chloro-N-(oxan-4-ylmethyl)propan-1-amine.
What is the SMILES notation for 2-chloro-N-(oxan-4-ylmethyl)propan-1-amine?
The canonical SMILES for 2-chloro-N-(oxan-4-ylmethyl)propan-1-amine is CC(Cl)CNCC1CCOCC1.
What is the InChIKey of 2-chloro-N-(oxan-4-ylmethyl)propan-1-amine?
The InChIKey is OVARJSANDXQKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-8(10)6-11-7-9-2-4-12-5-3-9/h8-9,11H,2-7H2,1H3.
What are the key properties of 2-chloro-N-(oxan-4-ylmethyl)propan-1-amine?
2-chloro-N-(oxan-4-ylmethyl)propan-1-amine has a molecular weight of 191.70 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(oxan-4-ylmethyl)propan-1-amine is sourced from PubChem (CID 65023827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).