1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine

C16H27FN2 — CID 115205521

IUPAC1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine
SMILESCC(C)(N)CCCNCC(C)(C)c1ccc(F)cc1
InChIInChI=1S/C16H27FN2/c1-15(2,13-6-8-14(17)9-7-13)12-19-11-5-10-16(3,4)18/h6-9,19H,5,10-12,18H2,1-4H3
InChIKeyBOXJBDYHDMLWJI-UHFFFAOYSA-N
MW266.40 g/mol
LogP3.21
Rot. Bonds7

About 1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine

1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine (PubChem CID 115205521) has the molecular formula C16H27FN2 and a molecular weight of 266.40 g/mol. Its IUPAC name is 1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine.

Molecular Properties

Compound Name1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine
PubChem CID115205521
Molecular FormulaC16H27FN2
Molecular Weight266.40 g/mol
Exact Mass266.22
IUPAC Name1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine
SMILESCC(C)(N)CCCNCC(C)(C)c1ccc(F)cc1
InChIInChI=1S/C16H27FN2/c1-15(2,13-6-8-14(17)9-7-13)12-19-11-5-10-16(3,4)18/h6-9,19H,5,10-12,18H2,1-4H3
InChIKeyBOXJBDYHDMLWJI-UHFFFAOYSA-N
XLogP3.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.21
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

3-methyl-1-N-[2-methyl-2-(4-methylphenyl)propyl]butane-1,3-diamine
CID 115200921
3-methyl-1-N-(2-methyl-2-pyridin-4-ylpropyl)butane-1,3-diamine
CID 115200944
1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine
CID 115200923
1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine
CID 115205523
N-ethyl-3-(4-fluorophenyl)-3-methylbutan-1-amine
CID 79830560
N-(3-chloropropyl)-2-methyl-2-(4-methylphenyl)propan-1-amine
CID 115216004
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine
CID 115201587
1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine
CID 115205113
N'-[2-methyl-2-(4-propylphenyl)propyl]ethane-1,2-diamine
CID 115195580
2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-methylpropan-1-ol
CID 115133734
3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol
CID 115225308
4-[[2-(3-fluorophenyl)-2-methylpropyl]amino]butan-1-ol
CID 115217984

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine?
The IUPAC name of 1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine (CID 115205521) is 1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine.
What is the SMILES notation for 1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine?
The canonical SMILES for 1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine is CC(C)(N)CCCNCC(C)(C)c1ccc(F)cc1.
What is the InChIKey of 1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine?
The InChIKey is BOXJBDYHDMLWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2/c1-15(2,13-6-8-14(17)9-7-13)12-19-11-5-10-16(3,4)18/h6-9,19H,5,10-12,18H2,1-4H3.
What are the key properties of 1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine?
1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine has a molecular weight of 266.40 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(4-fluorophenyl)-2-methylpropyl]-4-methylpentane-1,4-diamine is sourced from PubChem (CID 115205521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).