(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine

C11H12ClNO2 — CID 104664287

IUPAC(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine
SMILESC#CCOc1c(CN)cc(Cl)cc1OC
InChIInChI=1S/C11H12ClNO2/c1-3-4-15-11-8(7-13)5-9(12)6-10(11)14-2/h1,5-6H,4,7,13H2,2H3
InChIKeyQZCPPGFDPJZWJR-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.82
Rot. Bonds4

About (5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine

(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine (PubChem CID 104664287) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is (5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine.

Molecular Properties

Compound Name(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine
PubChem CID104664287
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine
SMILESC#CCOc1c(CN)cc(Cl)cc1OC
InChIInChI=1S/C11H12ClNO2/c1-3-4-15-11-8(7-13)5-9(12)6-10(11)14-2/h1,5-6H,4,7,13H2,2H3
InChIKeyQZCPPGFDPJZWJR-UHFFFAOYSA-N
XLogP1.82
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanol
CID 104666169
(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine
CID 104664143
(5-chloro-2-hexoxy-3-methoxyphenyl)methanamine
CID 104664304
[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine
CID 104664190
5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
CID 19693334
methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate
CID 19693335
2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine
CID 113438911
4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 104664012
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-N-methylacetamide
CID 104664187
(2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol
CID 104665943
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
CID 104664230
[5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
CID 116615218

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine?
The IUPAC name of (5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine (CID 104664287) is (5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine.
What is the SMILES notation for (5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine?
The canonical SMILES for (5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine is C#CCOc1c(CN)cc(Cl)cc1OC.
What is the InChIKey of (5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine?
The InChIKey is QZCPPGFDPJZWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-3-4-15-11-8(7-13)5-9(12)6-10(11)14-2/h1,5-6H,4,7,13H2,2H3.
What are the key properties of (5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine?
(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine has a molecular weight of 225.68 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine is sourced from PubChem (CID 104664287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).