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

C16H14ClNO — CID 60800997

IUPAC3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H14ClNO/c17-15-5-1-3-14(11-15)12-19-16-8-6-13(7-9-16)4-2-10-18/h1,3,5-9,11H,10,12,18H2
InChIKeyUCIODZCGSHLSDE-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.23
Rot. Bonds3

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

3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine (PubChem CID 60800997) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
PubChem CID60800997
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H14ClNO/c17-15-5-1-3-14(11-15)12-19-16-8-6-13(7-9-16)4-2-10-18/h1,3,5-9,11H,10,12,18H2
InChIKeyUCIODZCGSHLSDE-UHFFFAOYSA-N
XLogP3.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.23
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-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 103040611
3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
CID 54969909
1-chloro-3-[(4-methoxyphenoxy)methyl]benzene
CID 112788879
3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 55025222
2,5-bis[(3-chlorophenyl)methoxy]phenol
CID 139941886
3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63649226
3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 60802181
4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81315261
4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102669461
4-[4-[(3-chlorophenyl)methoxy]phenyl]butan-2-amine
CID 15059553
4-[3-[(3-chlorophenyl)methoxy]-4-fluorophenyl]but-3-yn-1-ol
CID 114675375
3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801178

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine (CID 60800997) is 3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine is NCC#Cc1ccc(OCc2cccc(Cl)c2)cc1.
What is the InChIKey of 3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is UCIODZCGSHLSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c17-15-5-1-3-14(11-15)12-19-16-8-6-13(7-9-16)4-2-10-18/h1,3,5-9,11H,10,12,18H2.
What are the key properties of 3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 271.75 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 60800997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).