2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine

C15H23F2N — CID 82930838

IUPAC2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine
SMILESCCCNCC(Cc1ccc(F)c(F)c1)C(C)C
InChIInChI=1S/C15H23F2N/c1-4-7-18-10-13(11(2)3)8-12-5-6-14(16)15(17)9-12/h5-6,9,11,13,18H,4,7-8,10H2,1-3H3
InChIKeyLEUWSAYYTGBPNN-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.78
Rot. Bonds7

About 2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine

2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine (PubChem CID 82930838) has the molecular formula C15H23F2N and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine
PubChem CID82930838
Molecular FormulaC15H23F2N
Molecular Weight255.35 g/mol
Exact Mass255.18
IUPAC Name2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine
SMILESCCCNCC(Cc1ccc(F)c(F)c1)C(C)C
InChIInChI=1S/C15H23F2N/c1-4-7-18-10-13(11(2)3)8-12-5-6-14(16)15(17)9-12/h5-6,9,11,13,18H,4,7-8,10H2,1-3H3
InChIKeyLEUWSAYYTGBPNN-UHFFFAOYSA-N
XLogP3.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.78
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

2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine
CID 63523291
2-[(3,4-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
CID 82930933
3-(3,4-difluorophenyl)-2-phenyl-N-propylpropan-1-amine
CID 81028438
1-(3,4-difluorophenyl)-2-methyl-N-propylpentan-3-amine
CID 82919675
N-[[2-fluoro-5-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63887724
1,2-difluoro-4-(2-methylpentyl)benzene
CID 143267689
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
CID 103040989
1-(3,4-difluorophenyl)-4-methyl-N-propylhexan-2-amine
CID 114875109
1-(3,4-difluorophenyl)-N-ethylpropan-2-amine
CID 24936146
2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine
CID 55197357
1-(3,4-difluorophenyl)-3-propan-2-yloxy-N-propylpropan-2-amine
CID 105013377
1-(3,4-difluorophenyl)-N-propylbut-3-en-2-amine
CID 105000995

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine (CID 82930838) is 2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine is CCCNCC(Cc1ccc(F)c(F)c1)C(C)C.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine?
The InChIKey is LEUWSAYYTGBPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N/c1-4-7-18-10-13(11(2)3)8-12-5-6-14(16)15(17)9-12/h5-6,9,11,13,18H,4,7-8,10H2,1-3H3.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine?
2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine has a molecular weight of 255.35 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 82930838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).