3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline

C12H16Cl2N2 — CID 83962864

IUPAC3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
SMILESCN1CCCC1CNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2/c1-16-6-2-3-10(16)8-15-9-4-5-11(13)12(14)7-9/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyHSXYPHNGAIZTLB-UHFFFAOYSA-N
MW259.18 g/mol
LogP3.50
Rot. Bonds3

About 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline

3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline (PubChem CID 83962864) has the molecular formula C12H16Cl2N2 and a molecular weight of 259.18 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
PubChem CID83962864
Molecular FormulaC12H16Cl2N2
Molecular Weight259.18 g/mol
Exact Mass258.07
IUPAC Name3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
SMILESCN1CCCC1CNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2/c1-16-6-2-3-10(16)8-15-9-4-5-11(13)12(14)7-9/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyHSXYPHNGAIZTLB-UHFFFAOYSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83960396
2-chloro-4-[(1-methylpiperidin-2-yl)methylamino]phenol
CID 107678243
2-chloro-5-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 62657718
2-N-methyl-4-N-[(1-methylpyrrolidin-2-yl)methyl]pyridine-2,4-diamine
CID 106028932
4-[(4-methylpiperazin-1-yl)methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 112721063
3-N,3-N-dimethyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,3-diamine
CID 112721974
2-methyl-5-[(1-methylpiperidin-2-yl)methylamino]phenol
CID 107700090
1-methyl-N-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-amine
CID 155225172
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidin-2-amine
CID 103724805
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
3-iodo-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62655252
4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 106027245

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline (CID 83962864) is 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline is CN1CCCC1CNc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The InChIKey is HSXYPHNGAIZTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2/c1-16-6-2-3-10(16)8-15-9-4-5-11(13)12(14)7-9/h4-5,7,10,15H,2-3,6,8H2,1H3.
What are the key properties of 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline has a molecular weight of 259.18 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline is sourced from PubChem (CID 83962864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).