4-(chloromethyl)-N-propan-2-yloxan-4-amine

C9H18ClNO — CID 106299709

IUPAC4-(chloromethyl)-N-propan-2-yloxan-4-amine
SMILESCC(C)NC1(CCl)CCOCC1
InChIInChI=1S/C9H18ClNO/c1-8(2)11-9(7-10)3-5-12-6-4-9/h8,11H,3-7H2,1-2H3
InChIKeyUVONUDNMSPVGEA-UHFFFAOYSA-N
MW191.70 g/mol
LogP1.77
Rot. Bonds3

About 4-(chloromethyl)-N-propan-2-yloxan-4-amine

4-(chloromethyl)-N-propan-2-yloxan-4-amine (PubChem CID 106299709) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is 4-(chloromethyl)-N-propan-2-yloxan-4-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-propan-2-yloxan-4-amine
PubChem CID106299709
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name4-(chloromethyl)-N-propan-2-yloxan-4-amine
SMILESCC(C)NC1(CCl)CCOCC1
InChIInChI=1S/C9H18ClNO/c1-8(2)11-9(7-10)3-5-12-6-4-9/h8,11H,3-7H2,1-2H3
InChIKeyUVONUDNMSPVGEA-UHFFFAOYSA-N
XLogP1.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 4-(chloromethyl)-N-propan-2-yloxan-4-amine?
The IUPAC name of 4-(chloromethyl)-N-propan-2-yloxan-4-amine (CID 106299709) is 4-(chloromethyl)-N-propan-2-yloxan-4-amine.
What is the SMILES notation for 4-(chloromethyl)-N-propan-2-yloxan-4-amine?
The canonical SMILES for 4-(chloromethyl)-N-propan-2-yloxan-4-amine is CC(C)NC1(CCl)CCOCC1.
What is the InChIKey of 4-(chloromethyl)-N-propan-2-yloxan-4-amine?
The InChIKey is UVONUDNMSPVGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-8(2)11-9(7-10)3-5-12-6-4-9/h8,11H,3-7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-propan-2-yloxan-4-amine?
4-(chloromethyl)-N-propan-2-yloxan-4-amine has a molecular weight of 191.70 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-propan-2-yloxan-4-amine is sourced from PubChem (CID 106299709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).