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

C9H18ClNO — CID 65026072

IUPAC1-chloro-N-(oxan-4-ylmethyl)propan-2-amine
SMILESCC(CCl)NCC1CCOCC1
InChIInChI=1S/C9H18ClNO/c1-8(6-10)11-7-9-2-4-12-5-3-9/h8-9,11H,2-7H2,1H3
InChIKeyNJTQOKPASODMQP-UHFFFAOYSA-N
MW191.70 g/mol
LogP1.63
Rot. Bonds4

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

1-chloro-N-(oxan-4-ylmethyl)propan-2-amine (PubChem CID 65026072) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is 1-chloro-N-(oxan-4-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name1-chloro-N-(oxan-4-ylmethyl)propan-2-amine
PubChem CID65026072
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name1-chloro-N-(oxan-4-ylmethyl)propan-2-amine
SMILESCC(CCl)NCC1CCOCC1
InChIInChI=1S/C9H18ClNO/c1-8(6-10)11-7-9-2-4-12-5-3-9/h8-9,11H,2-7H2,1H3
InChIKeyNJTQOKPASODMQP-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 1-chloro-N-(oxan-4-ylmethyl)propan-2-amine?
The IUPAC name of 1-chloro-N-(oxan-4-ylmethyl)propan-2-amine (CID 65026072) is 1-chloro-N-(oxan-4-ylmethyl)propan-2-amine.
What is the SMILES notation for 1-chloro-N-(oxan-4-ylmethyl)propan-2-amine?
The canonical SMILES for 1-chloro-N-(oxan-4-ylmethyl)propan-2-amine is CC(CCl)NCC1CCOCC1.
What is the InChIKey of 1-chloro-N-(oxan-4-ylmethyl)propan-2-amine?
The InChIKey is NJTQOKPASODMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-8(6-10)11-7-9-2-4-12-5-3-9/h8-9,11H,2-7H2,1H3.
What are the key properties of 1-chloro-N-(oxan-4-ylmethyl)propan-2-amine?
1-chloro-N-(oxan-4-ylmethyl)propan-2-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 1-chloro-N-(oxan-4-ylmethyl)propan-2-amine is sourced from PubChem (CID 65026072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).