2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine

C7H14ClNO — CID 65023584

IUPAC2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine
SMILESC=CCNCC(Cl)COC
InChIInChI=1S/C7H14ClNO/c1-3-4-9-5-7(8)6-10-2/h3,7,9H,1,4-6H2,2H3
InChIKeyNWAGTEPCBUAHQW-UHFFFAOYSA-N
MW163.65 g/mol
LogP1.02
Rot. Bonds6

About 2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine

2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine (PubChem CID 65023584) has the molecular formula C7H14ClNO and a molecular weight of 163.65 g/mol. Its IUPAC name is 2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine.

Molecular Properties

Compound Name2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine
PubChem CID65023584
Molecular FormulaC7H14ClNO
Molecular Weight163.65 g/mol
Exact Mass163.08
IUPAC Name2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine
SMILESC=CCNCC(Cl)COC
InChIInChI=1S/C7H14ClNO/c1-3-4-9-5-7(8)6-10-2/h3,7,9H,1,4-6H2,2H3
InChIKeyNWAGTEPCBUAHQW-UHFFFAOYSA-N
XLogP1.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.65
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine?
The IUPAC name of 2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine (CID 65023584) is 2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine.
What is the SMILES notation for 2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine?
The canonical SMILES for 2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine is C=CCNCC(Cl)COC.
What is the InChIKey of 2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine?
The InChIKey is NWAGTEPCBUAHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO/c1-3-4-9-5-7(8)6-10-2/h3,7,9H,1,4-6H2,2H3.
What are the key properties of 2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine?
2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine has a molecular weight of 163.65 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-N-prop-2-enylpropan-1-amine is sourced from PubChem (CID 65023584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).