4-[(2S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]benzene-1,2-diamine

C13H22N4 — CID 89112833

IUPAC4-[(2S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]benzene-1,2-diamine
SMILESC[C@H]1CC(N(C)C)CN1c1ccc(N)c(N)c1
InChIInChI=1S/C13H22N4/c1-9-6-11(16(2)3)8-17(9)10-4-5-12(14)13(15)7-10/h4-5,7,9,11H,6,8,14-15H2,1-3H3/t9-,11?/m0/s1
InChIKeyXSMGVZMKZKTIBA-FTNKSUMCSA-N
MW234.35 g/mol
LogP1.38
Rot. Bonds2

About 4-[(2S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]benzene-1,2-diamine

4-[(2S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]benzene-1,2-diamine (PubChem CID 89112833) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 4-[(2S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[(2S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]benzene-1,2-diamine
PubChem CID89112833
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name4-[(2S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]benzene-1,2-diamine
SMILESC[C@H]1CC(N(C)C)CN1c1ccc(N)c(N)c1
InChIInChI=1S/C13H22N4/c1-9-6-11(16(2)3)8-17(9)10-4-5-12(14)13(15)7-10/h4-5,7,9,11H,6,8,14-15H2,1-3H3/t9-,11?/m0/s1
InChIKeyXSMGVZMKZKTIBA-FTNKSUMCSA-N
XLogP1.38
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.38
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-[(2S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]benzene-1,2-diamine?
The IUPAC name of 4-[(2S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]benzene-1,2-diamine (CID 89112833) is 4-[(2S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]benzene-1,2-diamine.
What is the SMILES notation for 4-[(2S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]benzene-1,2-diamine?
The canonical SMILES for 4-[(2S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]benzene-1,2-diamine is C[C@H]1CC(N(C)C)CN1c1ccc(N)c(N)c1.
What is the InChIKey of 4-[(2S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]benzene-1,2-diamine?
The InChIKey is XSMGVZMKZKTIBA-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H22N4/c1-9-6-11(16(2)3)8-17(9)10-4-5-12(14)13(15)7-10/h4-5,7,9,11H,6,8,14-15H2,1-3H3/t9-,11?/m0/s1.
What are the key properties of 4-[(2S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]benzene-1,2-diamine?
4-[(2S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]benzene-1,2-diamine has a molecular weight of 234.35 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]benzene-1,2-diamine is sourced from PubChem (CID 89112833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).