4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine

C14H23ClFN3 — CID 66077630

IUPAC4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine
SMILESCC(C)CN(CCN(C)C)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C14H23ClFN3/c1-10(2)9-19(6-5-18(3)4)14-8-12(16)11(15)7-13(14)17/h7-8,10H,5-6,9,17H2,1-4H3
InChIKeyDQSINWJHAMDQHW-UHFFFAOYSA-N
MW287.81 g/mol
LogP3.09
Rot. Bonds6

About 4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine

4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine (PubChem CID 66077630) has the molecular formula C14H23ClFN3 and a molecular weight of 287.81 g/mol. Its IUPAC name is 4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine
PubChem CID66077630
Molecular FormulaC14H23ClFN3
Molecular Weight287.81 g/mol
Exact Mass287.16
IUPAC Name4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine
SMILESCC(C)CN(CCN(C)C)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C14H23ClFN3/c1-10(2)9-19(6-5-18(3)4)14-8-12(16)11(15)7-13(14)17/h7-8,10H,5-6,9,17H2,1-4H3
InChIKeyDQSINWJHAMDQHW-UHFFFAOYSA-N
XLogP3.09
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 116735743
1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methoxy-1-N-(2-methylpropyl)benzene-1,2-diamine
CID 63597494
4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 66079363
4-chloro-5-fluoro-1-N-methyl-1-N-(2-methylbutyl)benzene-1,2-diamine
CID 66078567
2,6-dichloro-1-N-[2-(dimethylamino)ethyl]-1-N-(2-methylpropyl)benzene-1,4-diamine
CID 106890203
2-[2-amino-4-chloro-5-fluoro-N-(2-hydroxyethyl)anilino]ethanol
CID 66079554
4-N-[2-(dimethylamino)ethyl]-4-N-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747555
1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine
CID 66078180
[3-chloro-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]methanol
CID 81151916
4-chloro-1-N,1-N-bis(cyclopropylmethyl)-5-fluorobenzene-1,2-diamine
CID 66077466
4-chloro-2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76985058
5-chloro-2-[3-(dimethylamino)propoxy]-4-fluoroaniline
CID 66078492

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine (CID 66077630) is 4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine is CC(C)CN(CCN(C)C)c1cc(F)c(Cl)cc1N.
What is the InChIKey of 4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine?
The InChIKey is DQSINWJHAMDQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClFN3/c1-10(2)9-19(6-5-18(3)4)14-8-12(16)11(15)7-13(14)17/h7-8,10H,5-6,9,17H2,1-4H3.
What are the key properties of 4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine?
4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine has a molecular weight of 287.81 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 66077630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).