5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline

C14H20Cl2N2 — CID 114846672

IUPAC5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
SMILESCN1CCC(CN(C)c2cc(Cl)ccc2CCl)C1
InChIInChI=1S/C14H20Cl2N2/c1-17-6-5-11(9-17)10-18(2)14-7-13(16)4-3-12(14)8-15/h3-4,7,11H,5-6,8-10H2,1-2H3
InChIKeyKDFSGNPEIHNOKD-UHFFFAOYSA-N
MW287.23 g/mol
LogP3.47
Rot. Bonds4

About 5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline

5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline (PubChem CID 114846672) has the molecular formula C14H20Cl2N2 and a molecular weight of 287.23 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
PubChem CID114846672
Molecular FormulaC14H20Cl2N2
Molecular Weight287.23 g/mol
Exact Mass286.10
IUPAC Name5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
SMILESCN1CCC(CN(C)c2cc(Cl)ccc2CCl)C1
InChIInChI=1S/C14H20Cl2N2/c1-17-6-5-11(9-17)10-18(2)14-7-13(16)4-3-12(14)8-15/h3-4,7,11H,5-6,8-10H2,1-2H3
InChIKeyKDFSGNPEIHNOKD-UHFFFAOYSA-N
XLogP3.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile
CID 63273515
2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 114860842
(E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 114858481
4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile
CID 55173458
[4-bromo-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]methanol
CID 63273878
4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline
CID 79582729
2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline
CID 107082881
5-chloro-2-(chloromethyl)-N,N-bis(cyclopropylmethyl)aniline
CID 114846715
2-(aminomethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 107926216
2-(2-aminoethyl)-4-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 63783264
5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 114846372
[3-fluoro-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]methanol
CID 63273796

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline?
The IUPAC name of 5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline (CID 114846672) is 5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline?
The canonical SMILES for 5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline is CN1CCC(CN(C)c2cc(Cl)ccc2CCl)C1.
What is the InChIKey of 5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline?
The InChIKey is KDFSGNPEIHNOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2/c1-17-6-5-11(9-17)10-18(2)14-7-13(16)4-3-12(14)8-15/h3-4,7,11H,5-6,8-10H2,1-2H3.
What are the key properties of 5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline?
5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline has a molecular weight of 287.23 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline is sourced from PubChem (CID 114846672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).