1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine

C17H19F2NO — CID 60694256

IUPAC1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine
SMILESCc1cccc(OCCNC(C)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H19F2NO/c1-12-4-3-5-15(10-12)21-9-8-20-13(2)14-6-7-16(18)17(19)11-14/h3-7,10-11,13,20H,8-9H2,1-2H3
InChIKeySYBSKKZMPHEGKY-UHFFFAOYSA-N
MW291.34 g/mol
LogP4.00
Rot. Bonds6

About 1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine

1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine (PubChem CID 60694256) has the molecular formula C17H19F2NO and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine
PubChem CID60694256
Molecular FormulaC17H19F2NO
Molecular Weight291.34 g/mol
Exact Mass291.14
IUPAC Name1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine
SMILESCc1cccc(OCCNC(C)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H19F2NO/c1-12-4-3-5-15(10-12)21-9-8-20-13(2)14-6-7-16(18)17(19)11-14/h3-7,10-11,13,20H,8-9H2,1-2H3
InChIKeySYBSKKZMPHEGKY-UHFFFAOYSA-N
XLogP4.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 54.00
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

1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 31066601
N-[(1R)-1-(3-methylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 81361126
1-(2,4-dimethylphenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine
CID 63455557
N-[2-(3-methylphenoxy)ethyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 55012483
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 8636590
1-cyclopropyl-N-[2-(3-methylphenoxy)ethyl]ethanamine
CID 60696154
N-[2-(3-methylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 55012623
(1S)-1-(4-methylphenyl)-N-(2-phenoxyethyl)ethanamine
CID 81357239
1-(4-fluorophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-2-amine
CID 114829611
2-methyl-N-[2-(3-methylphenoxy)ethyl]pentan-3-amine
CID 55013093
(1R)-N-[2-(3-bromophenoxy)ethyl]-1-(3-bromophenyl)ethanamine
CID 81381208
N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 63476953

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine (CID 60694256) is 1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine is Cc1cccc(OCCNC(C)c2ccc(F)c(F)c2)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine?
The InChIKey is SYBSKKZMPHEGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO/c1-12-4-3-5-15(10-12)21-9-8-20-13(2)14-6-7-16(18)17(19)11-14/h3-7,10-11,13,20H,8-9H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine?
1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine has a molecular weight of 291.34 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine is sourced from PubChem (CID 60694256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).