2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine

C18H20Cl2FN3 — CID 89042099

IUPAC2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine
SMILESCN1CC[C@H](N(Cc2c(F)cccc2Cl)c2ccc(N)c(Cl)c2)C1
InChIInChI=1S/C18H20Cl2FN3/c1-23-8-7-13(10-23)24(12-5-6-18(22)16(20)9-12)11-14-15(19)3-2-4-17(14)21/h2-6,9,13H,7-8,10-11,22H2,1H3/t13-/m0/s1
InChIKeyXBZXBFDUTPINGT-ZDUSSCGKSA-N
MW368.28 g/mol
LogP4.43
Rot. Bonds4

About 2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine

2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine (PubChem CID 89042099) has the molecular formula C18H20Cl2FN3 and a molecular weight of 368.28 g/mol. Its IUPAC name is 2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine
PubChem CID89042099
Molecular FormulaC18H20Cl2FN3
Molecular Weight368.28 g/mol
Exact Mass367.10
IUPAC Name2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine
SMILESCN1CC[C@H](N(Cc2c(F)cccc2Cl)c2ccc(N)c(Cl)c2)C1
InChIInChI=1S/C18H20Cl2FN3/c1-23-8-7-13(10-23)24(12-5-6-18(22)16(20)9-12)11-14-15(19)3-2-4-17(14)21/h2-6,9,13H,7-8,10-11,22H2,1H3/t13-/m0/s1
InChIKeyXBZXBFDUTPINGT-ZDUSSCGKSA-N
XLogP4.43
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 54.43
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

3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile
CID 89042062
2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 45273809
(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine
CID 59454687
2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile
CID 59454779
1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one
CID 89265647
1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone
CID 89265747
N-(3-chloro-4-ethynylphenyl)-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine
CID 143480526
[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone
CID 89265607
1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone
CID 89265746
N-[(2-amino-5-chlorophenyl)methyl]-N,1-dimethylpiperidin-3-amine
CID 79583035
(3S)-N-(3,4-dichlorophenyl)-N,1-dimethylpyrrolidin-3-amine
CID 59726187
1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 89265726

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine (CID 89042099) is 2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine is CN1CC[C@H](N(Cc2c(F)cccc2Cl)c2ccc(N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine?
The InChIKey is XBZXBFDUTPINGT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20Cl2FN3/c1-23-8-7-13(10-23)24(12-5-6-18(22)16(20)9-12)11-14-15(19)3-2-4-17(14)21/h2-6,9,13H,7-8,10-11,22H2,1H3/t13-/m0/s1.
What are the key properties of 2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine?
2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine has a molecular weight of 368.28 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine is sourced from PubChem (CID 89042099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).