3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine

C17H16ClNO2 — CID 104706915

IUPAC3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine
SMILESCOc1ccc(OCc2ccccc2Cl)c(C#CCN)c1
InChIInChI=1S/C17H16ClNO2/c1-20-15-8-9-17(13(11-15)6-4-10-19)21-12-14-5-2-3-7-16(14)18/h2-3,5,7-9,11H,10,12,19H2,1H3
InChIKeyKCGREVYNCAKGBJ-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.24
Rot. Bonds4

About 3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine

3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine (PubChem CID 104706915) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine
PubChem CID104706915
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine
SMILESCOc1ccc(OCc2ccccc2Cl)c(C#CCN)c1
InChIInChI=1S/C17H16ClNO2/c1-20-15-8-9-17(13(11-15)6-4-10-19)21-12-14-5-2-3-7-16(14)18/h2-3,5,7-9,11H,10,12,19H2,1H3
InChIKeyKCGREVYNCAKGBJ-UHFFFAOYSA-N
XLogP3.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.24
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-(chloromethyl)-1-[(2-chlorophenyl)methoxy]-4-methoxybenzene
CID 43268073
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706926
[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methanol
CID 43267981
3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 104706976
3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 102858082
3-[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 60801804
1-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-methylmethanamine
CID 60880037
3-[2-[(2-methoxy-5-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 62160017
3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine
CID 114675739
3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801672
3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706862
N-[[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 60878145

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine (CID 104706915) is 3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine is COc1ccc(OCc2ccccc2Cl)c(C#CCN)c1.
What is the InChIKey of 3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine?
The InChIKey is KCGREVYNCAKGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-20-15-8-9-17(13(11-15)6-4-10-19)21-12-14-5-2-3-7-16(14)18/h2-3,5,7-9,11H,10,12,19H2,1H3.
What are the key properties of 3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine?
3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine has a molecular weight of 301.77 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 104706915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).