1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine

C9H13FN2 — CID 116939268

IUPAC1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine
SMILESCNC(N)c1ccc(F)c(C)c1
InChIInChI=1S/C9H13FN2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5,9,12H,11H2,1-2H3
InChIKeyGHZVRBGTBHNECC-UHFFFAOYSA-N
MW168.21 g/mol
LogP1.31
Rot. Bonds2

About 1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine

1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine (PubChem CID 116939268) has the molecular formula C9H13FN2 and a molecular weight of 168.21 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine
PubChem CID116939268
Molecular FormulaC9H13FN2
Molecular Weight168.21 g/mol
Exact Mass168.11
IUPAC Name1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine
SMILESCNC(N)c1ccc(F)c(C)c1
InChIInChI=1S/C9H13FN2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5,9,12H,11H2,1-2H3
InChIKeyGHZVRBGTBHNECC-UHFFFAOYSA-N
XLogP1.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(4-fluoro-3-methylphenyl)ethanamine
CID 45072346
1-(4-fluoro-3-methylphenyl)-N,2,2-trimethylpropan-1-amine
CID 62394130
1-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 55027117
1-(4-fluoro-3-methylphenyl)-N-methylpropan-1-amine
CID 60929376
1-(4-fluoro-3-methylphenyl)-N'-methylpropane-1,3-diamine
CID 116932886
(1R)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171247777
(1S)-2-fluoro-1-(4-fluoro-3-methylphenyl)ethanamine;hydrochloride
CID 171204161
(1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171241058
1-(4-fluoro-3-methylphenyl)-1-(4-iodophenyl)-N-methylmethanamine
CID 79747300
1-(3-fluoro-4-methoxyphenyl)-N'-methylmethanediamine
CID 116939273
1-(4-fluoro-3-methylphenyl)-N,2,3-trimethylbutan-1-amine
CID 79746964
(4-fluoro-3-methylphenyl)-(4-propan-2-ylphenyl)methanamine
CID 62789476

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine (CID 116939268) is 1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine is CNC(N)c1ccc(F)c(C)c1.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine?
The InChIKey is GHZVRBGTBHNECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5,9,12H,11H2,1-2H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine?
1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine has a molecular weight of 168.21 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine is sourced from PubChem (CID 116939268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).