4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine

C12H20N4 — CID 21032415

IUPAC4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine
SMILESC[C@H]1CN(c2ccc(N)c(N)c2)CCN1C
InChIInChI=1S/C12H20N4/c1-9-8-16(6-5-15(9)2)10-3-4-11(13)12(14)7-10/h3-4,7,9H,5-6,8,13-14H2,1-2H3/t9-/m0/s1
InChIKeyBEAXRNFXFAMMQH-VIFPVBQESA-N
MW220.32 g/mol
LogP0.99
Rot. Bonds1

About 4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine

4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine (PubChem CID 21032415) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine
PubChem CID21032415
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine
SMILESC[C@H]1CN(c2ccc(N)c(N)c2)CCN1C
InChIInChI=1S/C12H20N4/c1-9-8-16(6-5-15(9)2)10-3-4-11(13)12(14)7-10/h3-4,7,9H,5-6,8,13-14H2,1-2H3/t9-/m0/s1
InChIKeyBEAXRNFXFAMMQH-VIFPVBQESA-N
XLogP0.99
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
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 4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine?
The IUPAC name of 4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine (CID 21032415) is 4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine.
What is the SMILES notation for 4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine?
The canonical SMILES for 4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine is C[C@H]1CN(c2ccc(N)c(N)c2)CCN1C.
What is the InChIKey of 4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine?
The InChIKey is BEAXRNFXFAMMQH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N4/c1-9-8-16(6-5-15(9)2)10-3-4-11(13)12(14)7-10/h3-4,7,9H,5-6,8,13-14H2,1-2H3/t9-/m0/s1.
What are the key properties of 4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine?
4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine has a molecular weight of 220.32 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine is sourced from PubChem (CID 21032415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).