3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline

C13H20ClN3 — CID 63745580

IUPAC3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline
SMILESCCN1CCN(Cc2c(N)cccc2Cl)CC1
InChIInChI=1S/C13H20ClN3/c1-2-16-6-8-17(9-7-16)10-11-12(14)4-3-5-13(11)15/h3-5H,2,6-10,15H2,1H3
InChIKeyXAHBHHOXAJLYQJ-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.06
Rot. Bonds3

About 3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline

3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline (PubChem CID 63745580) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline
PubChem CID63745580
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline
SMILESCCN1CCN(Cc2c(N)cccc2Cl)CC1
InChIInChI=1S/C13H20ClN3/c1-2-16-6-8-17(9-7-16)10-11-12(14)4-3-5-13(11)15/h3-5H,2,6-10,15H2,1H3
InChIKeyXAHBHHOXAJLYQJ-UHFFFAOYSA-N
XLogP2.06
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.06
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-[(2-amino-6-chlorophenyl)methyl]-1-methylpiperazin-2-one
CID 64682155
3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 63745239
3-chloro-2-[(3-ethylpiperidin-1-yl)methyl]aniline
CID 63745585
3-chloro-2-[(2-methylmorpholin-4-yl)methyl]aniline
CID 63747624
1-[(2,6-dichlorophenyl)methyl]azepane
CID 22198064
4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile
CID 79665254
1-[(4-chlorophenyl)methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 22195537
4-[(2,6-dichlorophenyl)methyl]piperazine-1-sulfonamide
CID 47147117
1-[(2-amino-6-chlorophenyl)methyl]piperidine-3-carboxamide
CID 63745227
3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 55241676
1-[(2-bromo-6-chlorophenyl)methyl]-4-methylpiperazine
CID 125115938
2-butyl-3-chloroaniline
CID 14012386

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline (CID 63745580) is 3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline is CCN1CCN(Cc2c(N)cccc2Cl)CC1.
What is the InChIKey of 3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline?
The InChIKey is XAHBHHOXAJLYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-2-16-6-8-17(9-7-16)10-11-12(14)4-3-5-13(11)15/h3-5H,2,6-10,15H2,1H3.
What are the key properties of 3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline?
3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline has a molecular weight of 253.78 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 63745580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).