3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine

C9H18ClNO — CID 76940692

IUPAC3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOCC=CCl
InChIInChI=1S/C9H18ClNO/c1-9(2)11-6-4-8-12-7-3-5-10/h3,5,9,11H,4,6-8H2,1-2H3
InChIKeyDEOGVUBXNGPQKQ-UHFFFAOYSA-N
MW191.70 g/mol
LogP2.14
Rot. Bonds7

About 3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine

3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine (PubChem CID 76940692) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is 3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine
PubChem CID76940692
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOCC=CCl
InChIInChI=1S/C9H18ClNO/c1-9(2)11-6-4-8-12-7-3-5-10/h3,5,9,11H,4,6-8H2,1-2H3
InChIKeyDEOGVUBXNGPQKQ-UHFFFAOYSA-N
XLogP2.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine (CID 76940692) is 3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine is CC(C)NCCCOCC=CCl.
What is the InChIKey of 3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine?
The InChIKey is DEOGVUBXNGPQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-9(2)11-6-4-8-12-7-3-5-10/h3,5,9,11H,4,6-8H2,1-2H3.
What are the key properties of 3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine?
3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine has a molecular weight of 191.70 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroprop-2-enoxy)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 76940692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).