N-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine

C14H21FN2O — CID 65070158

IUPACN-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine
SMILESCOc1ccc(NC2CCCN(C)CC2)cc1F
InChIInChI=1S/C14H21FN2O/c1-17-8-3-4-11(7-9-17)16-12-5-6-14(18-2)13(15)10-12/h5-6,10-11,16H,3-4,7-9H2,1-2H3
InChIKeyQUXMYLSNLUDRND-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.73
Rot. Bonds3

About N-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine

N-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine (PubChem CID 65070158) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is N-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine
PubChem CID65070158
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC NameN-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine
SMILESCOc1ccc(NC2CCCN(C)CC2)cc1F
InChIInChI=1S/C14H21FN2O/c1-17-8-3-4-11(7-9-17)16-12-5-6-14(18-2)13(15)10-12/h5-6,10-11,16H,3-4,7-9H2,1-2H3
InChIKeyQUXMYLSNLUDRND-UHFFFAOYSA-N
XLogP2.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-methoxyphenyl)cycloheptanamine
CID 43380636
N-(3-ethoxy-4-methoxyphenyl)-1-methylazepan-4-amine
CID 65070278
N-(4-fluoro-3-methoxyphenyl)-1-methylpiperidin-3-amine
CID 114838333
1-methyl-N-(3,4,5-trifluorophenyl)azepan-4-amine
CID 65070702
3-fluoro-4-methoxy-N-(4-methylcyclohexyl)aniline
CID 43380637
N-(3,4-diethoxyphenyl)-1-methylazepan-4-amine
CID 65071088
N-(3-fluoro-4-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine
CID 65084024
N-(3-fluoro-4-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853624
4-N-cycloheptyl-6-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-2-N-(1-methylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine;methane
CID 159088516
N-[2-methoxy-4-[(1-methylpiperidin-4-yl)amino]phenyl]acetamide
CID 43672947
N-(2,6-dimethylcyclohexyl)-3-fluoro-4-methoxyaniline
CID 43380623
N-[3-(methoxymethyl)phenyl]-1-methylazepan-4-amine
CID 65070554

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine?
The IUPAC name of N-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine (CID 65070158) is N-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine.
What is the SMILES notation for N-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine?
The canonical SMILES for N-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine is COc1ccc(NC2CCCN(C)CC2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine?
The InChIKey is QUXMYLSNLUDRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-17-8-3-4-11(7-9-17)16-12-5-6-14(18-2)13(15)10-12/h5-6,10-11,16H,3-4,7-9H2,1-2H3.
What are the key properties of N-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine?
N-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine has a molecular weight of 252.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methoxyphenyl)-1-methylazepan-4-amine is sourced from PubChem (CID 65070158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).