3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine

C16H26FN — CID 81035050

IUPAC3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCc1ccc(F)cc1C(C)(C)CCNCC(C)C
InChIInChI=1S/C16H26FN/c1-12(2)11-18-9-8-16(4,5)15-10-14(17)7-6-13(15)3/h6-7,10,12,18H,8-9,11H2,1-5H3
InChIKeyPCAJSQOQMPPWMS-UHFFFAOYSA-N
MW251.39 g/mol
LogP4.05
Rot. Bonds6

About 3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine

3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 81035050) has the molecular formula C16H26FN and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID81035050
Molecular FormulaC16H26FN
Molecular Weight251.39 g/mol
Exact Mass251.20
IUPAC Name3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCc1ccc(F)cc1C(C)(C)CCNCC(C)C
InChIInChI=1S/C16H26FN/c1-12(2)11-18-9-8-16(4,5)15-10-14(17)7-6-13(15)3/h6-7,10,12,18H,8-9,11H2,1-5H3
InChIKeyPCAJSQOQMPPWMS-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-difluorophenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830832
3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine
CID 103304899
N-tert-butyl-3-(5-fluoro-2-methylphenyl)-3-methylbutan-1-amine
CID 81022530
3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79837037
3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830232
4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81035051
4-(4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81034537
1-(2,4-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66001676
5-(4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)pentan-1-amine
CID 65305104
N-[2-(5-fluoro-2-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 102986518
2-(2-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63036008
3-(4-iodophenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830112

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine (CID 81035050) is 3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine is Cc1ccc(F)cc1C(C)(C)CCNCC(C)C.
What is the InChIKey of 3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is PCAJSQOQMPPWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN/c1-12(2)11-18-9-8-16(4,5)15-10-14(17)7-6-13(15)3/h6-7,10,12,18H,8-9,11H2,1-5H3.
What are the key properties of 3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 251.39 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 81035050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).