1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine

C17H15ClFNO — CID 62539411

IUPAC1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
SMILESC#CCOc1ccccc1CNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H15ClFNO/c1-2-9-21-17-6-4-3-5-14(17)12-20-11-13-7-8-16(19)15(18)10-13/h1,3-8,10,20H,9,11-12H2
InChIKeyHIRJDJFSUCAZEC-UHFFFAOYSA-N
MW303.76 g/mol
LogP3.78
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine

1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine (PubChem CID 62539411) has the molecular formula C17H15ClFNO and a molecular weight of 303.76 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
PubChem CID62539411
Molecular FormulaC17H15ClFNO
Molecular Weight303.76 g/mol
Exact Mass303.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
SMILESC#CCOc1ccccc1CNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H15ClFNO/c1-2-9-21-17-6-4-3-5-14(17)12-20-11-13-7-8-16(19)15(18)10-13/h1,3-8,10,20H,9,11-12H2
InChIKeyHIRJDJFSUCAZEC-UHFFFAOYSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 53.78
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-chloro-4-fluorophenyl)-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine
CID 62537424
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 32556155
4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol
CID 115603324
1-(3-methylphenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28664190
1-(3-chloro-4-fluorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 60615965
2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28968124
1-(3-chloro-4-fluorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]methanamine
CID 62537275
N-(1,2-oxazol-5-ylmethyl)-1-(2-prop-2-ynoxyphenyl)methanamine
CID 106415025
4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28992975
1-(6-propoxy-3-pyridinyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 119125622
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-phenylmethanamine
CID 4721375
1-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine
CID 29051450

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine (CID 62539411) is 1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine is C#CCOc1ccccc1CNCc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine?
The InChIKey is HIRJDJFSUCAZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO/c1-2-9-21-17-6-4-3-5-14(17)12-20-11-13-7-8-16(19)15(18)10-13/h1,3-8,10,20H,9,11-12H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine?
1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine has a molecular weight of 303.76 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine is sourced from PubChem (CID 62539411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).