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

C9H18ClNO — CID 65023541

IUPAC2-chloro-N-(oxan-2-ylmethyl)propan-1-amine
SMILESCC(Cl)CNCC1CCCCO1
InChIInChI=1S/C9H18ClNO/c1-8(10)6-11-7-9-4-2-3-5-12-9/h8-9,11H,2-7H2,1H3
InChIKeyBCTBNWMEQNFDJE-UHFFFAOYSA-N
MW191.70 g/mol
LogP1.77
Rot. Bonds4

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

2-chloro-N-(oxan-2-ylmethyl)propan-1-amine (PubChem CID 65023541) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is 2-chloro-N-(oxan-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name2-chloro-N-(oxan-2-ylmethyl)propan-1-amine
PubChem CID65023541
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name2-chloro-N-(oxan-2-ylmethyl)propan-1-amine
SMILESCC(Cl)CNCC1CCCCO1
InChIInChI=1S/C9H18ClNO/c1-8(10)6-11-7-9-4-2-3-5-12-9/h8-9,11H,2-7H2,1H3
InChIKeyBCTBNWMEQNFDJE-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
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-2-ylmethyl)propan-1-amine?
The IUPAC name of 2-chloro-N-(oxan-2-ylmethyl)propan-1-amine (CID 65023541) is 2-chloro-N-(oxan-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 2-chloro-N-(oxan-2-ylmethyl)propan-1-amine?
The canonical SMILES for 2-chloro-N-(oxan-2-ylmethyl)propan-1-amine is CC(Cl)CNCC1CCCCO1.
What is the InChIKey of 2-chloro-N-(oxan-2-ylmethyl)propan-1-amine?
The InChIKey is BCTBNWMEQNFDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-8(10)6-11-7-9-4-2-3-5-12-9/h8-9,11H,2-7H2,1H3.
What are the key properties of 2-chloro-N-(oxan-2-ylmethyl)propan-1-amine?
2-chloro-N-(oxan-2-ylmethyl)propan-1-amine has a molecular weight of 191.70 g/mol, XLogP of 1.77, 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-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 65023541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).