(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine

C12H14ClNO2 — CID 104664143

IUPAC(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine
SMILESCC#CCOc1c(CN)cc(Cl)cc1OC
InChIInChI=1S/C12H14ClNO2/c1-3-4-5-16-12-9(8-14)6-10(13)7-11(12)15-2/h6-7H,5,8,14H2,1-2H3
InChIKeyOLBGNZPMTKBBCM-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.21
Rot. Bonds4

About (2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine

(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine (PubChem CID 104664143) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine.

Molecular Properties

Compound Name(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine
PubChem CID104664143
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine
SMILESCC#CCOc1c(CN)cc(Cl)cc1OC
InChIInChI=1S/C12H14ClNO2/c1-3-4-5-16-12-9(8-14)6-10(13)7-11(12)15-2/h6-7H,5,8,14H2,1-2H3
InChIKeyOLBGNZPMTKBBCM-UHFFFAOYSA-N
XLogP2.21
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.21
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

2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine
CID 113438911
(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine
CID 104664287
(5-chloro-2-hexoxy-3-methoxyphenyl)methanamine
CID 104664304
[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine
CID 104664190
4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 104664012
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-N-methylacetamide
CID 104664187
1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine
CID 104808085
1-but-2-ynoxy-4-chloro-2-methoxybenzene
CID 131198166
[5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
CID 116615218
(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanol
CID 104666169
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-N-ethyl-N-methylacetamide
CID 104664126
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
CID 104664230

Frequently Asked Questions

What is the IUPAC name of (2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine?
The IUPAC name of (2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine (CID 104664143) is (2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine.
What is the SMILES notation for (2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine?
The canonical SMILES for (2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine is CC#CCOc1c(CN)cc(Cl)cc1OC.
What is the InChIKey of (2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine?
The InChIKey is OLBGNZPMTKBBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-3-4-5-16-12-9(8-14)6-10(13)7-11(12)15-2/h6-7H,5,8,14H2,1-2H3.
What are the key properties of (2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine?
(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine has a molecular weight of 239.70 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine is sourced from PubChem (CID 104664143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).