3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine

C16H13Cl2NO — CID 60801178

IUPAC3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(OCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C16H13Cl2NO/c17-15-7-2-8-16(18)14(15)11-20-13-6-1-4-12(10-13)5-3-9-19/h1-2,4,6-8,10H,9,11,19H2
InChIKeySCCXAHUKGZZTPE-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.88
Rot. Bonds3

About 3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine

3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine (PubChem CID 60801178) has the molecular formula C16H13Cl2NO and a molecular weight of 306.19 g/mol. Its IUPAC name is 3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
PubChem CID60801178
Molecular FormulaC16H13Cl2NO
Molecular Weight306.19 g/mol
Exact Mass305.04
IUPAC Name3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(OCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C16H13Cl2NO/c17-15-7-2-8-16(18)14(15)11-20-13-6-1-4-12(10-13)5-3-9-19/h1-2,4,6-8,10H,9,11,19H2
InChIKeySCCXAHUKGZZTPE-UHFFFAOYSA-N
XLogP3.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.88
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

1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene
CID 91757458
3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801179
1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 63418783
3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 62197838
3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 55025222
3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
CID 54969909
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
CID 64566759
3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine
CID 114210068
3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
CID 104564421
3-[3-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 107051745
1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 102858065

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine (CID 60801178) is 3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine is NCC#Cc1cccc(OCc2c(Cl)cccc2Cl)c1.
What is the InChIKey of 3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is SCCXAHUKGZZTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO/c17-15-7-2-8-16(18)14(15)11-20-13-6-1-4-12(10-13)5-3-9-19/h1-2,4,6-8,10H,9,11,19H2.
What are the key properties of 3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 306.19 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 60801178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).