3-chloro-N-(oxolan-2-ylmethyl)propan-1-amine

C8H16ClNO — CID 53215631

IUPAC3-chloro-N-(oxolan-2-ylmethyl)propan-1-amine
SMILESClCCCNCC1CCCO1
InChIInChI=1S/C8H16ClNO/c9-4-2-5-10-7-8-3-1-6-11-8/h8,10H,1-7H2
InChIKeyAGLKNOJEQDXTKT-UHFFFAOYSA-N
MW177.67 g/mol
LogP1.38
Rot. Bonds5

About 3-chloro-N-(oxolan-2-ylmethyl)propan-1-amine

3-chloro-N-(oxolan-2-ylmethyl)propan-1-amine (PubChem CID 53215631) has the molecular formula C8H16ClNO and a molecular weight of 177.67 g/mol. Its IUPAC name is 3-chloro-N-(oxolan-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-chloro-N-(oxolan-2-ylmethyl)propan-1-amine
PubChem CID53215631
Molecular FormulaC8H16ClNO
Molecular Weight177.67 g/mol
Exact Mass177.09
IUPAC Name3-chloro-N-(oxolan-2-ylmethyl)propan-1-amine
SMILESClCCCNCC1CCCO1
InChIInChI=1S/C8H16ClNO/c9-4-2-5-10-7-8-3-1-6-11-8/h8,10H,1-7H2
InChIKeyAGLKNOJEQDXTKT-UHFFFAOYSA-N
XLogP1.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.67
LogP ≤ 51.38
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 3-chloro-N-(oxolan-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-chloro-N-(oxolan-2-ylmethyl)propan-1-amine (CID 53215631) is 3-chloro-N-(oxolan-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-chloro-N-(oxolan-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-chloro-N-(oxolan-2-ylmethyl)propan-1-amine is ClCCCNCC1CCCO1.
What is the InChIKey of 3-chloro-N-(oxolan-2-ylmethyl)propan-1-amine?
The InChIKey is AGLKNOJEQDXTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO/c9-4-2-5-10-7-8-3-1-6-11-8/h8,10H,1-7H2.
What are the key properties of 3-chloro-N-(oxolan-2-ylmethyl)propan-1-amine?
3-chloro-N-(oxolan-2-ylmethyl)propan-1-amine has a molecular weight of 177.67 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(oxolan-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 53215631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).