N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine

C18H22FNO — CID 82097799

IUPACN-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine
SMILESCc1cccc(OCCCCNCc2ccccc2F)c1
InChIInChI=1S/C18H22FNO/c1-15-7-6-9-17(13-15)21-12-5-4-11-20-14-16-8-2-3-10-18(16)19/h2-3,6-10,13,20H,4-5,11-12,14H2,1H3
InChIKeyUHKNZLLLPZCZJG-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.08
Rot. Bonds8

About N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine

N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine (PubChem CID 82097799) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine
PubChem CID82097799
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC NameN-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine
SMILESCc1cccc(OCCCCNCc2ccccc2F)c1
InChIInChI=1S/C18H22FNO/c1-15-7-6-9-17(13-15)21-12-5-4-11-20-14-16-8-2-3-10-18(16)19/h2-3,6-10,13,20H,4-5,11-12,14H2,1H3
InChIKeyUHKNZLLLPZCZJG-UHFFFAOYSA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.08
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-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 115982826
N-[(2-methoxyphenyl)methyl]-3-(3-methylphenoxy)propan-1-amine
CID 82097699
N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 60659093
N-butyl-6-(3-methylphenoxy)hexan-1-amine
CID 2249508
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102615600
N-[3-(3-methylphenoxy)propyl]hexan-1-amine
CID 82097595
2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol
CID 79831957
N-(2,2-difluoroethyl)-3-(3-methylphenoxy)propan-1-amine
CID 115406974
N-[2-(3-methylphenoxy)ethyl]heptan-1-amine
CID 54797484
N-[(2-fluorophenyl)methyl]hexadecan-1-amine
CID 54795853

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine (CID 82097799) is N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine is Cc1cccc(OCCCCNCc2ccccc2F)c1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine?
The InChIKey is UHKNZLLLPZCZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-15-7-6-9-17(13-15)21-12-5-4-11-20-14-16-8-2-3-10-18(16)19/h2-3,6-10,13,20H,4-5,11-12,14H2,1H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine?
N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine has a molecular weight of 287.38 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine is sourced from PubChem (CID 82097799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).