2,3-dichloro-N-(3-propoxypropyl)prop-2-en-1-amine

C9H17Cl2NO — CID 82941723

IUPAC2,3-dichloro-N-(3-propoxypropyl)prop-2-en-1-amine
SMILESCCCOCCCNCC(Cl)=CCl
InChIInChI=1S/C9H17Cl2NO/c1-2-5-13-6-3-4-12-8-9(11)7-10/h7,12H,2-6,8H2,1H3
InChIKeyJHZFCNAGHIPXAC-UHFFFAOYSA-N
MW226.15 g/mol
LogP2.71
Rot. Bonds8

About 2,3-dichloro-N-(3-propoxypropyl)prop-2-en-1-amine

2,3-dichloro-N-(3-propoxypropyl)prop-2-en-1-amine (PubChem CID 82941723) has the molecular formula C9H17Cl2NO and a molecular weight of 226.15 g/mol. Its IUPAC name is 2,3-dichloro-N-(3-propoxypropyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2,3-dichloro-N-(3-propoxypropyl)prop-2-en-1-amine
PubChem CID82941723
Molecular FormulaC9H17Cl2NO
Molecular Weight226.15 g/mol
Exact Mass225.07
IUPAC Name2,3-dichloro-N-(3-propoxypropyl)prop-2-en-1-amine
SMILESCCCOCCCNCC(Cl)=CCl
InChIInChI=1S/C9H17Cl2NO/c1-2-5-13-6-3-4-12-8-9(11)7-10/h7,12H,2-6,8H2,1H3
InChIKeyJHZFCNAGHIPXAC-UHFFFAOYSA-N
XLogP2.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 52.71
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 2,3-dichloro-N-(3-propoxypropyl)prop-2-en-1-amine?
The IUPAC name of 2,3-dichloro-N-(3-propoxypropyl)prop-2-en-1-amine (CID 82941723) is 2,3-dichloro-N-(3-propoxypropyl)prop-2-en-1-amine.
What is the SMILES notation for 2,3-dichloro-N-(3-propoxypropyl)prop-2-en-1-amine?
The canonical SMILES for 2,3-dichloro-N-(3-propoxypropyl)prop-2-en-1-amine is CCCOCCCNCC(Cl)=CCl.
What is the InChIKey of 2,3-dichloro-N-(3-propoxypropyl)prop-2-en-1-amine?
The InChIKey is JHZFCNAGHIPXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl2NO/c1-2-5-13-6-3-4-12-8-9(11)7-10/h7,12H,2-6,8H2,1H3.
What are the key properties of 2,3-dichloro-N-(3-propoxypropyl)prop-2-en-1-amine?
2,3-dichloro-N-(3-propoxypropyl)prop-2-en-1-amine has a molecular weight of 226.15 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-(3-propoxypropyl)prop-2-en-1-amine is sourced from PubChem (CID 82941723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).