3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine

C14H21F2N — CID 81023408

IUPAC3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNCCC(C)(C)c1cc(F)cc(F)c1
InChIInChI=1S/C14H21F2N/c1-4-6-17-7-5-14(2,3)11-8-12(15)10-13(16)9-11/h8-10,17H,4-7H2,1-3H3
InChIKeyBDVHSCZDNHQKFA-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.63
Rot. Bonds6

About 3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine

3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine (PubChem CID 81023408) has the molecular formula C14H21F2N and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine
PubChem CID81023408
Molecular FormulaC14H21F2N
Molecular Weight241.32 g/mol
Exact Mass241.16
IUPAC Name3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNCCC(C)(C)c1cc(F)cc(F)c1
InChIInChI=1S/C14H21F2N/c1-4-6-17-7-5-14(2,3)11-8-12(15)10-13(16)9-11/h8-10,17H,4-7H2,1-3H3
InChIKeyBDVHSCZDNHQKFA-UHFFFAOYSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.63
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-(2,6-difluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 81023147
N-ethyl-3-(4-fluorophenyl)-3-methylbutan-1-amine
CID 79830560
3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 81023002
3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine
CID 79829614
3-(3,5-difluorophenyl)-N-propylpropan-1-amine
CID 64504664
3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine
CID 105350472
3-methyl-3-(2,3,4,5,6-pentamethylphenyl)-N-propylbutan-1-amine
CID 79830467
N-(3,5-difluorophenyl)-2-(propylamino)ethanesulfonamide
CID 114132499
3,3-difluoro-3-phenyl-N-propylpropan-1-amine
CID 116790434
3-methyl-N-propyl-3-quinolin-3-ylbutan-1-amine
CID 81023267
N-(2-methoxyethyl)-3-methyl-3-(2,4,6-trifluorophenyl)butan-1-amine
CID 79830845
3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine
CID 79830855

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine (CID 81023408) is 3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine is CCCNCCC(C)(C)c1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine?
The InChIKey is BDVHSCZDNHQKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N/c1-4-6-17-7-5-14(2,3)11-8-12(15)10-13(16)9-11/h8-10,17H,4-7H2,1-3H3.
What are the key properties of 3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine?
3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine has a molecular weight of 241.32 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 81023408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).