(4-chlorophenyl)-prop-2-ynoxymethanamine

C10H10ClNO — CID 89378100

IUPAC(4-chlorophenyl)-prop-2-ynoxymethanamine
SMILESC#CCOC(N)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h1,3-6,10H,7,12H2
InChIKeyWKAVODVKDFDQNL-UHFFFAOYSA-N
MW195.65 g/mol
LogP1.95
Rot. Bonds3

About (4-chlorophenyl)-prop-2-ynoxymethanamine

(4-chlorophenyl)-prop-2-ynoxymethanamine (PubChem CID 89378100) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is (4-chlorophenyl)-prop-2-ynoxymethanamine.

Molecular Properties

Compound Name(4-chlorophenyl)-prop-2-ynoxymethanamine
PubChem CID89378100
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name(4-chlorophenyl)-prop-2-ynoxymethanamine
SMILESC#CCOC(N)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h1,3-6,10H,7,12H2
InChIKeyWKAVODVKDFDQNL-UHFFFAOYSA-N
XLogP1.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-prop-2-ynoxymethanamine?
The IUPAC name of (4-chlorophenyl)-prop-2-ynoxymethanamine (CID 89378100) is (4-chlorophenyl)-prop-2-ynoxymethanamine.
What is the SMILES notation for (4-chlorophenyl)-prop-2-ynoxymethanamine?
The canonical SMILES for (4-chlorophenyl)-prop-2-ynoxymethanamine is C#CCOC(N)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-prop-2-ynoxymethanamine?
The InChIKey is WKAVODVKDFDQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h1,3-6,10H,7,12H2.
What are the key properties of (4-chlorophenyl)-prop-2-ynoxymethanamine?
(4-chlorophenyl)-prop-2-ynoxymethanamine has a molecular weight of 195.65 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-prop-2-ynoxymethanamine is sourced from PubChem (CID 89378100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).