3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine

C17H16ClNO — CID 83134488

IUPAC3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
SMILESCc1cc(OCc2ccc(Cl)cc2)ccc1C#CCN
InChIInChI=1S/C17H16ClNO/c1-13-11-17(9-6-15(13)3-2-10-19)20-12-14-4-7-16(18)8-5-14/h4-9,11H,10,12,19H2,1H3
InChIKeyOAKJZHBFNUOJME-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.54
Rot. Bonds3

About 3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine

3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine (PubChem CID 83134488) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
PubChem CID83134488
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
SMILESCc1cc(OCc2ccc(Cl)cc2)ccc1C#CCN
InChIInChI=1S/C17H16ClNO/c1-13-11-17(9-6-15(13)3-2-10-19)20-12-14-4-7-16(18)8-5-14/h4-9,11H,10,12,19H2,1H3
InChIKeyOAKJZHBFNUOJME-UHFFFAOYSA-N
XLogP3.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2,3-dichlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 107309264
4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 83137717
1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene
CID 83137539
3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 83137695
3-[4-[(4-ethylphenyl)methoxy]-2-methylphenyl]prop-2-yn-1-ol
CID 83137255
4-[[4-(4-hydroxybut-1-ynyl)-3-methylphenoxy]methyl]phenol
CID 83137384
3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65202205
3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine
CID 83134647
1-bromo-4-[(4-chlorophenyl)methoxy]-2-methylbenzene
CID 83133451
3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 83135199
4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile
CID 65201682
2-chloro-4-[(4-chlorophenyl)methoxy]benzonitrile
CID 65126447

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine (CID 83134488) is 3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine is Cc1cc(OCc2ccc(Cl)cc2)ccc1C#CCN.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine?
The InChIKey is OAKJZHBFNUOJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-13-11-17(9-6-15(13)3-2-10-19)20-12-14-4-7-16(18)8-5-14/h4-9,11H,10,12,19H2,1H3.
What are the key properties of 3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine?
3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine has a molecular weight of 285.77 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 83134488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).