2-(aminomethyl)-5-chloro-3-(3-methylpiperazin-1-yl)aniline

C12H19ClN4 — CID 121326491

IUPAC2-(aminomethyl)-5-chloro-3-(3-methylpiperazin-1-yl)aniline
SMILESCC1CN(c2cc(Cl)cc(N)c2CN)CCN1
InChIInChI=1S/C12H19ClN4/c1-8-7-17(3-2-16-8)12-5-9(13)4-11(15)10(12)6-14/h4-5,8,16H,2-3,6-7,14-15H2,1H3
InChIKeyZARZWLYBCKLIPI-UHFFFAOYSA-N
MW254.76 g/mol
LogP1.18
Rot. Bonds2

About 2-(aminomethyl)-5-chloro-3-(3-methylpiperazin-1-yl)aniline

2-(aminomethyl)-5-chloro-3-(3-methylpiperazin-1-yl)aniline (PubChem CID 121326491) has the molecular formula C12H19ClN4 and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-(aminomethyl)-5-chloro-3-(3-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name2-(aminomethyl)-5-chloro-3-(3-methylpiperazin-1-yl)aniline
PubChem CID121326491
Molecular FormulaC12H19ClN4
Molecular Weight254.76 g/mol
Exact Mass254.13
IUPAC Name2-(aminomethyl)-5-chloro-3-(3-methylpiperazin-1-yl)aniline
SMILESCC1CN(c2cc(Cl)cc(N)c2CN)CCN1
InChIInChI=1S/C12H19ClN4/c1-8-7-17(3-2-16-8)12-5-9(13)4-11(15)10(12)6-14/h4-5,8,16H,2-3,6-7,14-15H2,1H3
InChIKeyZARZWLYBCKLIPI-UHFFFAOYSA-N
XLogP1.18
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-chloro-3-(3-methylpiperazin-1-yl)aniline?
The IUPAC name of 2-(aminomethyl)-5-chloro-3-(3-methylpiperazin-1-yl)aniline (CID 121326491) is 2-(aminomethyl)-5-chloro-3-(3-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 2-(aminomethyl)-5-chloro-3-(3-methylpiperazin-1-yl)aniline?
The canonical SMILES for 2-(aminomethyl)-5-chloro-3-(3-methylpiperazin-1-yl)aniline is CC1CN(c2cc(Cl)cc(N)c2CN)CCN1.
What is the InChIKey of 2-(aminomethyl)-5-chloro-3-(3-methylpiperazin-1-yl)aniline?
The InChIKey is ZARZWLYBCKLIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4/c1-8-7-17(3-2-16-8)12-5-9(13)4-11(15)10(12)6-14/h4-5,8,16H,2-3,6-7,14-15H2,1H3.
What are the key properties of 2-(aminomethyl)-5-chloro-3-(3-methylpiperazin-1-yl)aniline?
2-(aminomethyl)-5-chloro-3-(3-methylpiperazin-1-yl)aniline has a molecular weight of 254.76 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-chloro-3-(3-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 121326491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).