4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine

C17H28FNO — CID 81034908

IUPAC4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
SMILESCOc1ccc(CC(C)(C)CCNCC(C)C)cc1F
InChIInChI=1S/C17H28FNO/c1-13(2)12-19-9-8-17(3,4)11-14-6-7-16(20-5)15(18)10-14/h6-7,10,13,19H,8-9,11-12H2,1-5H3
InChIKeyLPFKXEXXRQGFQV-UHFFFAOYSA-N
MW281.42 g/mol
LogP4.04
Rot. Bonds8

About 4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine

4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 81034908) has the molecular formula C17H28FNO and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
PubChem CID81034908
Molecular FormulaC17H28FNO
Molecular Weight281.42 g/mol
Exact Mass281.22
IUPAC Name4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
SMILESCOc1ccc(CC(C)(C)CCNCC(C)C)cc1F
InChIInChI=1S/C17H28FNO/c1-13(2)12-19-9-8-17(3,4)11-14-6-7-16(20-5)15(18)10-14/h6-7,10,13,19H,8-9,11-12H2,1-5H3
InChIKeyLPFKXEXXRQGFQV-UHFFFAOYSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-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

N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405486
4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 103042327
4-(4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81034537
5-(3-fluoro-4-methoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 65305492
N-[2-[2-(3-fluoro-4-methoxyphenyl)ethoxy]ethyl]-2-methylpropan-1-amine
CID 65303172
N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 55091045
1-(3-bromo-4-methoxyphenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66001084
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene
CID 79447677
4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81035051
6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287200
1-(3-fluoro-4-methoxyphenyl)-4-methoxy-2-methylbutan-2-amine
CID 62620543
3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81033129

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine (CID 81034908) is 4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine is COc1ccc(CC(C)(C)CCNCC(C)C)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is LPFKXEXXRQGFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNO/c1-13(2)12-19-9-8-17(3,4)11-14-6-7-16(20-5)15(18)10-14/h6-7,10,13,19H,8-9,11-12H2,1-5H3.
What are the key properties of 4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 281.42 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 81034908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).