1,3-difluoro-5-methylbenzene;N'-(2-methylpropyl)propane-1,3-diamine

C14H24F2N2 — CID 142349945

IUPAC1,3-difluoro-5-methylbenzene;N'-(2-methylpropyl)propane-1,3-diamine
SMILESCC(C)CNCCCN.Cc1cc(F)cc(F)c1
InChIInChI=1S/C7H6F2.C7H18N2/c1-5-2-6(8)4-7(9)3-5;1-7(2)6-9-5-3-4-8/h2-4H,1H3;7,9H,3-6,8H2,1-2H3
InChIKeyQWKNICOOAHWKDG-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.85
Rot. Bonds5

About 1,3-difluoro-5-methylbenzene;N'-(2-methylpropyl)propane-1,3-diamine

1,3-difluoro-5-methylbenzene;N'-(2-methylpropyl)propane-1,3-diamine (PubChem CID 142349945) has the molecular formula C14H24F2N2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;N'-(2-methylpropyl)propane-1,3-diamine.

Molecular Properties

Compound Name1,3-difluoro-5-methylbenzene;N'-(2-methylpropyl)propane-1,3-diamine
PubChem CID142349945
Molecular FormulaC14H24F2N2
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name1,3-difluoro-5-methylbenzene;N'-(2-methylpropyl)propane-1,3-diamine
SMILESCC(C)CNCCCN.Cc1cc(F)cc(F)c1
InChIInChI=1S/C7H6F2.C7H18N2/c1-5-2-6(8)4-7(9)3-5;1-7(2)6-9-5-3-4-8/h2-4H,1H3;7,9H,3-6,8H2,1-2H3
InChIKeyQWKNICOOAHWKDG-UHFFFAOYSA-N
XLogP2.85
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,5-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 62783978
5-(3,5-difluorophenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 62784161
3-(3,5-difluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 81015226
N-(3-aminopropyl)acetamide;1,3-difluoro-5-methylbenzene;propane
CID 143107944
3-fluoro-5-methyl-N-(2-methylpropyl)aniline
CID 75356152
4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine
CID 79704136
N-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine
CID 79709252
3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine
CID 81015450
4-(4-fluoro-3,5-dimethylphenyl)-N-(2-methylpropyl)butan-1-amine
CID 65303435
N-(3-aminopropyl)-3-fluoro-5-methylbenzenesulfonamide;hydrochloride
CID 86780635
4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114866777
N-[3-[5-(3,5-difluorophenyl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine
CID 65184439

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;N'-(2-methylpropyl)propane-1,3-diamine?
The IUPAC name of 1,3-difluoro-5-methylbenzene;N'-(2-methylpropyl)propane-1,3-diamine (CID 142349945) is 1,3-difluoro-5-methylbenzene;N'-(2-methylpropyl)propane-1,3-diamine.
What is the SMILES notation for 1,3-difluoro-5-methylbenzene;N'-(2-methylpropyl)propane-1,3-diamine?
The canonical SMILES for 1,3-difluoro-5-methylbenzene;N'-(2-methylpropyl)propane-1,3-diamine is CC(C)CNCCCN.Cc1cc(F)cc(F)c1.
What is the InChIKey of 1,3-difluoro-5-methylbenzene;N'-(2-methylpropyl)propane-1,3-diamine?
The InChIKey is QWKNICOOAHWKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2.C7H18N2/c1-5-2-6(8)4-7(9)3-5;1-7(2)6-9-5-3-4-8/h2-4H,1H3;7,9H,3-6,8H2,1-2H3.
What are the key properties of 1,3-difluoro-5-methylbenzene;N'-(2-methylpropyl)propane-1,3-diamine?
1,3-difluoro-5-methylbenzene;N'-(2-methylpropyl)propane-1,3-diamine has a molecular weight of 258.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methylbenzene;N'-(2-methylpropyl)propane-1,3-diamine is sourced from PubChem (CID 142349945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).