N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine

C15H25FN2 — CID 113410417

IUPACN'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine
SMILESCc1ccc(CNCCCNC(C)(C)C)cc1F
InChIInChI=1S/C15H25FN2/c1-12-6-7-13(10-14(12)16)11-17-8-5-9-18-15(2,3)4/h6-7,10,17-18H,5,8-9,11H2,1-4H3
InChIKeyOMILRKFMUUFDMD-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.00
Rot. Bonds6

About N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine

N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine (PubChem CID 113410417) has the molecular formula C15H25FN2 and a molecular weight of 252.38 g/mol. Its IUPAC name is N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine
PubChem CID113410417
Molecular FormulaC15H25FN2
Molecular Weight252.38 g/mol
Exact Mass252.20
IUPAC NameN'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine
SMILESCc1ccc(CNCCCNC(C)(C)C)cc1F
InChIInChI=1S/C15H25FN2/c1-12-6-7-13(10-14(12)16)11-17-8-5-9-18-15(2,3)4/h6-7,10,17-18H,5,8-9,11H2,1-4H3
InChIKeyOMILRKFMUUFDMD-UHFFFAOYSA-N
XLogP3.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.00
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-fluoro-4-methylphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63646355
N-[(3-fluoro-4-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 103654079
5-[(3-fluoro-4-methylphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897533
N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine
CID 107444586
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 55244423
2-cyclopropyl-N-[(3-fluoro-4-methylphenyl)methyl]propan-2-amine
CID 103700181
3,5-difluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 55245178
3-cyclohexyloxy-N-[(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 63645848
N'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 115572730
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904534
3-[(3-fluoro-4-methylphenyl)methylamino]-N,2,2-trimethylpropanamide
CID 103824288
2-[2-[(3-fluoro-4-methylphenyl)methylamino]ethoxy]ethanol
CID 63646363

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine (CID 113410417) is N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine is Cc1ccc(CNCCCNC(C)(C)C)cc1F.
What is the InChIKey of N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine?
The InChIKey is OMILRKFMUUFDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2/c1-12-6-7-13(10-14(12)16)11-17-8-5-9-18-15(2,3)4/h6-7,10,17-18H,5,8-9,11H2,1-4H3.
What are the key properties of N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine?
N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine has a molecular weight of 252.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 113410417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).