4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine

C13H21ClFN3 — CID 66076604

IUPAC4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine
SMILESCN(C)CC(C)(C)CNc1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H21ClFN3/c1-13(2,8-18(3)4)7-17-12-6-10(15)9(14)5-11(12)16/h5-6,17H,7-8,16H2,1-4H3
InChIKeyJCIGZTIEQQQYLQ-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.06
Rot. Bonds5

About 4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine

4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine (PubChem CID 66076604) has the molecular formula C13H21ClFN3 and a molecular weight of 273.78 g/mol. Its IUPAC name is 4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine
PubChem CID66076604
Molecular FormulaC13H21ClFN3
Molecular Weight273.78 g/mol
Exact Mass273.14
IUPAC Name4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine
SMILESCN(C)CC(C)(C)CNc1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H21ClFN3/c1-13(2,8-18(3)4)7-17-12-6-10(15)9(14)5-11(12)16/h5-6,17H,7-8,16H2,1-4H3
InChIKeyJCIGZTIEQQQYLQ-UHFFFAOYSA-N
XLogP3.06
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.06
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

2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine
CID 28903125
4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine
CID 28903102
4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine
CID 66077440
ethyl 2-(2-amino-4-chloro-5-fluoroanilino)acetate
CID 66079161
4-chloro-1-N-(2-ethoxyethyl)-5-fluorobenzene-1,2-diamine
CID 66077409
4-(2-amino-4-chloro-5-fluoroanilino)butan-2-ol
CID 66077275
4-chloro-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-methylbenzene-1,2-diamine
CID 112740837
4-chloro-5-fluoro-1-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,2-diamine
CID 114124749
4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide
CID 43657729
1-N-benzyl-4-chloro-5-fluorobenzene-1,2-diamine
CID 66079323
3-amino-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-N-methylbenzamide
CID 82989320
tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate
CID 114517992

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine (CID 66076604) is 4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine is CN(C)CC(C)(C)CNc1cc(F)c(Cl)cc1N.
What is the InChIKey of 4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine?
The InChIKey is JCIGZTIEQQQYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClFN3/c1-13(2,8-18(3)4)7-17-12-6-10(15)9(14)5-11(12)16/h5-6,17H,7-8,16H2,1-4H3.
What are the key properties of 4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine?
4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine has a molecular weight of 273.78 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 66076604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).