3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine

C20H25ClFN3 — CID 163233643

IUPAC3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCc1cc(Nc2ccc(N3CCC(C)(C)CC3)cc2)c(N)c(Cl)c1F
InChIInChI=1S/C20H25ClFN3/c1-13-12-16(19(23)17(21)18(13)22)24-14-4-6-15(7-5-14)25-10-8-20(2,3)9-11-25/h4-7,12,24H,8-11,23H2,1-3H3
InChIKeyXCXFWQWLRZSHLO-UHFFFAOYSA-N
MW361.89 g/mol
LogP5.74
Rot. Bonds3

About 3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine

3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine (PubChem CID 163233643) has the molecular formula C20H25ClFN3 and a molecular weight of 361.89 g/mol. Its IUPAC name is 3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
PubChem CID163233643
Molecular FormulaC20H25ClFN3
Molecular Weight361.89 g/mol
Exact Mass361.17
IUPAC Name3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCc1cc(Nc2ccc(N3CCC(C)(C)CC3)cc2)c(N)c(Cl)c1F
InChIInChI=1S/C20H25ClFN3/c1-13-12-16(19(23)17(21)18(13)22)24-14-4-6-15(7-5-14)25-10-8-20(2,3)9-11-25/h4-7,12,24H,8-11,23H2,1-3H3
InChIKeyXCXFWQWLRZSHLO-UHFFFAOYSA-N
XLogP5.74
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.89
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(4,4-dimethylazepan-1-yl)-2-methylaniline
CID 65283379
2-N-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]-3,5-difluoro-4-methylbenzene-1,2-diamine;ethane
CID 163233751
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline
CID 43436332
3-amino-4-(4-amino-3-methylanilino)-2-chloro-6-methylphenol
CID 86651169
N'-[[4-[4-(4,4-dimethylpiperidin-1-yl)anilino]phenyl]methyl]oxamide
CID 166062420
6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 66637339
4-(4-fluoro-4-methylpiperidin-1-yl)aniline
CID 115025957
5-fluoro-3-N-(4-morpholin-4-ylphenyl)benzene-1,3-diamine
CID 63179447
2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 113323967
4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline
CID 65283576
2-N-(4-fluorophenyl)-4,5-dimethylbenzene-1,2-diamine
CID 114281220
4-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 11535980

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine (CID 163233643) is 3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine is Cc1cc(Nc2ccc(N3CCC(C)(C)CC3)cc2)c(N)c(Cl)c1F.
What is the InChIKey of 3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine?
The InChIKey is XCXFWQWLRZSHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3/c1-13-12-16(19(23)17(21)18(13)22)24-14-4-6-15(7-5-14)25-10-8-20(2,3)9-11-25/h4-7,12,24H,8-11,23H2,1-3H3.
What are the key properties of 3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine?
3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine has a molecular weight of 361.89 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 163233643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).