3-chloro-N-(1-methoxyethyl)prop-2-en-1-amine

C6H12ClNO — CID 86742313

IUPAC3-chloro-N-(1-methoxyethyl)prop-2-en-1-amine
SMILESCOC(C)NCC=CCl
InChIInChI=1S/C6H12ClNO/c1-6(9-2)8-5-3-4-7/h3-4,6,8H,5H2,1-2H3
InChIKeyYTHUGMFLTGXERC-UHFFFAOYSA-N
MW149.62 g/mol
LogP1.32
Rot. Bonds4

About 3-chloro-N-(1-methoxyethyl)prop-2-en-1-amine

3-chloro-N-(1-methoxyethyl)prop-2-en-1-amine (PubChem CID 86742313) has the molecular formula C6H12ClNO and a molecular weight of 149.62 g/mol. Its IUPAC name is 3-chloro-N-(1-methoxyethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-N-(1-methoxyethyl)prop-2-en-1-amine
PubChem CID86742313
Molecular FormulaC6H12ClNO
Molecular Weight149.62 g/mol
Exact Mass149.06
IUPAC Name3-chloro-N-(1-methoxyethyl)prop-2-en-1-amine
SMILESCOC(C)NCC=CCl
InChIInChI=1S/C6H12ClNO/c1-6(9-2)8-5-3-4-7/h3-4,6,8H,5H2,1-2H3
InChIKeyYTHUGMFLTGXERC-UHFFFAOYSA-N
XLogP1.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.62
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-methoxyethyl)prop-2-en-1-amine?
The IUPAC name of 3-chloro-N-(1-methoxyethyl)prop-2-en-1-amine (CID 86742313) is 3-chloro-N-(1-methoxyethyl)prop-2-en-1-amine.
What is the SMILES notation for 3-chloro-N-(1-methoxyethyl)prop-2-en-1-amine?
The canonical SMILES for 3-chloro-N-(1-methoxyethyl)prop-2-en-1-amine is COC(C)NCC=CCl.
What is the InChIKey of 3-chloro-N-(1-methoxyethyl)prop-2-en-1-amine?
The InChIKey is YTHUGMFLTGXERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO/c1-6(9-2)8-5-3-4-7/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 3-chloro-N-(1-methoxyethyl)prop-2-en-1-amine?
3-chloro-N-(1-methoxyethyl)prop-2-en-1-amine has a molecular weight of 149.62 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-methoxyethyl)prop-2-en-1-amine is sourced from PubChem (CID 86742313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).