1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine

C17H27FN2 — CID 43830467

IUPAC1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine
SMILESCC(C)C(N)(CN1CCCCCC1)c1ccc(F)cc1
InChIInChI=1S/C17H27FN2/c1-14(2)17(19,15-7-9-16(18)10-8-15)13-20-11-5-3-4-6-12-20/h7-10,14H,3-6,11-13,19H2,1-2H3
InChIKeyUPBDCOIPYNIJTL-UHFFFAOYSA-N
MW278.41 g/mol
LogP3.51
Rot. Bonds4

About 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine

1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine (PubChem CID 43830467) has the molecular formula C17H27FN2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine
PubChem CID43830467
Molecular FormulaC17H27FN2
Molecular Weight278.41 g/mol
Exact Mass278.22
IUPAC Name1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine
SMILESCC(C)C(N)(CN1CCCCCC1)c1ccc(F)cc1
InChIInChI=1S/C17H27FN2/c1-14(2)17(19,15-7-9-16(18)10-8-15)13-20-11-5-3-4-6-12-20/h7-10,14H,3-6,11-13,19H2,1-2H3
InChIKeyUPBDCOIPYNIJTL-UHFFFAOYSA-N
XLogP3.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Methyl-1,2,4,5-tetrahydrospiro[benzo[c]azepine-3,1'-cyclohexane]
CID 3148804
3,3,5-Trimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride
CID 6603677
1-N-(cyclopropylmethyl)-1-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-2-methylpropane-1,2-diamine
CID 155146223
(2-Amino-1-(4-fluorophenyl)ethyl)dimethylamine
CID 3163525
(2-Amino-2-phenylethyl)diethylamine
CID 4961986
2-(4-Fluorophenyl)-2-(4-methylpiperazin-1-yl)ethan-1-amine
CID 6484141
1-(4-Fluorobenzyl)-1,4-diazepane
CID 2774433
1-(3-fluorophenyl)-N,N-dimethyl-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethane-1,2-diamine
CID 16301745
1-[(4-Fluorophenyl)methyl]-4-methyl-1,4-diazepane
CID 763051
Phenethylamine, N-benzyl-beta-(dimethylamino)-beta-ethyl-
CID 3025393
Phenethylamine, N-benzyl-beta-(dimethylamino)-beta-methyl-
CID 3025395
Phenethylamine, beta-(dimethylamino)-beta-phenyl-
CID 3064399

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine?
The IUPAC name of 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine (CID 43830467) is 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine is CC(C)C(N)(CN1CCCCCC1)c1ccc(F)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine?
The InChIKey is UPBDCOIPYNIJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-14(2)17(19,15-7-9-16(18)10-8-15)13-20-11-5-3-4-6-12-20/h7-10,14H,3-6,11-13,19H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine?
1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine has a molecular weight of 278.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(4-fluorophenyl)-3-methylbutan-2-amine is sourced from PubChem (CID 43830467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).