N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine

C16H16ClF2NO — CID 62315529

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine
SMILESCOc1ccc(Cl)cc1CNCCc1cc(F)cc(F)c1
InChIInChI=1S/C16H16ClF2NO/c1-21-16-3-2-13(17)8-12(16)10-20-5-4-11-6-14(18)9-15(19)7-11/h2-3,6-9,20H,4-5,10H2,1H3
InChIKeyBPPPOZIHKFAHGF-UHFFFAOYSA-N
MW311.76 g/mol
LogP3.96
Rot. Bonds6

About N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine

N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine (PubChem CID 62315529) has the molecular formula C16H16ClF2NO and a molecular weight of 311.76 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine
PubChem CID62315529
Molecular FormulaC16H16ClF2NO
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine
SMILESCOc1ccc(Cl)cc1CNCCc1cc(F)cc(F)c1
InChIInChI=1S/C16H16ClF2NO/c1-21-16-3-2-13(17)8-12(16)10-20-5-4-11-6-14(18)9-15(19)7-11/h2-3,6-9,20H,4-5,10H2,1H3
InChIKeyBPPPOZIHKFAHGF-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3-fluorophenyl)ethanamine
CID 43410931
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716351
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183418
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(4-chlorophenyl)methanamine
CID 43410760
N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632586
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081267
2-(4-chlorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 2163779
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)ethanamine
CID 60695369
1-(5-chloro-2-methoxyphenyl)-N-(methoxymethyl)methanamine
CID 115258490
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632837
N-[(5-chloro-2-methoxyphenyl)methyl]-1-phenylmethanamine
CID 4723308

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine (CID 62315529) is N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine is COc1ccc(Cl)cc1CNCCc1cc(F)cc(F)c1.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine?
The InChIKey is BPPPOZIHKFAHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2NO/c1-21-16-3-2-13(17)8-12(16)10-20-5-4-11-6-14(18)9-15(19)7-11/h2-3,6-9,20H,4-5,10H2,1H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine?
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine has a molecular weight of 311.76 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine is sourced from PubChem (CID 62315529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).