1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine

C12H19F2N3 — CID 115506768

IUPAC1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine
SMILESCC(CCN(C)C)Nc1cc(F)cc(F)c1N
InChIInChI=1S/C12H19F2N3/c1-8(4-5-17(2)3)16-11-7-9(13)6-10(14)12(11)15/h6-8,16H,4-5,15H2,1-3H3
InChIKeyAOBKMECSBRTBFL-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.30
Rot. Bonds5

About 1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine

1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine (PubChem CID 115506768) has the molecular formula C12H19F2N3 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine
PubChem CID115506768
Molecular FormulaC12H19F2N3
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine
SMILESCC(CCN(C)C)Nc1cc(F)cc(F)c1N
InChIInChI=1S/C12H19F2N3/c1-8(4-5-17(2)3)16-11-7-9(13)6-10(14)12(11)15/h6-8,16H,4-5,15H2,1-3H3
InChIKeyAOBKMECSBRTBFL-UHFFFAOYSA-N
XLogP2.30
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-butan-2-yl-3,5-difluorobenzene-1,2-diamine
CID 115506451
3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine
CID 114139257
3,5-difluoro-1-N-(1-thiophen-3-ylpropan-2-yl)benzene-1,2-diamine
CID 113325205
3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine
CID 104834299
3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine
CID 115506964
6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine
CID 106947839
6-N-[4-(dimethylamino)butan-2-yl]-3,5-difluoro-2-N-methylpyridine-2,6-diamine
CID 114074306
1-(2-amino-3,5-difluoroanilino)-3-(dimethylamino)-2-methylpropan-2-ol
CID 106141719
3-amino-4-[4-(dimethylamino)butan-2-ylamino]-N,N-dimethylbenzamide
CID 82992217
3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 113325255
2-N-[4-(dimethylamino)butan-2-yl]-5-methylpyridine-2,4-diamine
CID 83265237
1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine
CID 115506498

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine?
The IUPAC name of 1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine (CID 115506768) is 1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine is CC(CCN(C)C)Nc1cc(F)cc(F)c1N.
What is the InChIKey of 1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine?
The InChIKey is AOBKMECSBRTBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3/c1-8(4-5-17(2)3)16-11-7-9(13)6-10(14)12(11)15/h6-8,16H,4-5,15H2,1-3H3.
What are the key properties of 1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine?
1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine has a molecular weight of 243.30 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine is sourced from PubChem (CID 115506768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).