1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine

C13H21FN2 — CID 115205113

IUPAC1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine
SMILESCc1cc(NCCCC(C)(C)N)ccc1F
InChIInChI=1S/C13H21FN2/c1-10-9-11(5-6-12(10)14)16-8-4-7-13(2,3)15/h5-6,9,16H,4,7-8,15H2,1-3H3
InChIKeyYLBZAVBBGYSNOH-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.06
Rot. Bonds5

About 1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine

1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine (PubChem CID 115205113) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine.

Molecular Properties

Compound Name1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine
PubChem CID115205113
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Name1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine
SMILESCc1cc(NCCCC(C)(C)N)ccc1F
InChIInChI=1S/C13H21FN2/c1-10-9-11(5-6-12(10)14)16-8-4-7-13(2,3)15/h5-6,9,16H,4,7-8,15H2,1-3H3
InChIKeyYLBZAVBBGYSNOH-UHFFFAOYSA-N
XLogP3.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.06
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

5-(4-fluoro-3-methylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063562
1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine
CID 115205164
N-(3-ethoxypropyl)-4-fluoro-3-methylaniline
CID 65175339
4-fluoro-N-(hydrazinylmethyl)-3-methylaniline
CID 115260421
1-N-(2,3-dihydro-1H-inden-5-yl)-4-methylpentane-1,4-diamine
CID 115205117
N-(bromomethyl)-4-fluoro-3-methylaniline
CID 115261522
N'-(3,4-dimethylphenyl)butane-1,4-diamine
CID 94253623
4-N-[3-(4-amino-3-methylanilino)propyl]-2-methylbenzene-1,4-diamine
CID 58611253
4-methyl-1-N-pyridin-4-ylpentane-1,4-diamine
CID 115205190
1-N-[(4-fluoro-3-methylphenyl)methyl]-1-N,4-dimethylpentane-1,4-diamine
CID 115205387
N'-(3-fluoro-4-methylphenyl)pentane-1,5-diamine
CID 59230672
5-(3,4-dimethylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063963

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine?
The IUPAC name of 1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine (CID 115205113) is 1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine.
What is the SMILES notation for 1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine?
The canonical SMILES for 1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine is Cc1cc(NCCCC(C)(C)N)ccc1F.
What is the InChIKey of 1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine?
The InChIKey is YLBZAVBBGYSNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-10-9-11(5-6-12(10)14)16-8-4-7-13(2,3)15/h5-6,9,16H,4,7-8,15H2,1-3H3.
What are the key properties of 1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine?
1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine has a molecular weight of 224.32 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine is sourced from PubChem (CID 115205113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).