3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine

C14H23N3 — CID 63206743

IUPAC3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
SMILESCc1ccc(N)cc1N(C)CCN1CCCC1
InChIInChI=1S/C14H23N3/c1-12-5-6-13(15)11-14(12)16(2)9-10-17-7-3-4-8-17/h5-6,11H,3-4,7-10,15H2,1-2H3
InChIKeyZDOGBTVBBQBLSL-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.11
Rot. Bonds4

About 3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine

3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine (PubChem CID 63206743) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
PubChem CID63206743
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
SMILESCc1ccc(N)cc1N(C)CCN1CCCC1
InChIInChI=1S/C14H23N3/c1-12-5-6-13(15)11-14(12)16(2)9-10-17-7-3-4-8-17/h5-6,11H,3-4,7-10,15H2,1-2H3
InChIKeyZDOGBTVBBQBLSL-UHFFFAOYSA-N
XLogP2.11
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine?
The IUPAC name of 3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine (CID 63206743) is 3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine is Cc1ccc(N)cc1N(C)CCN1CCCC1.
What is the InChIKey of 3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine?
The InChIKey is ZDOGBTVBBQBLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-12-5-6-13(15)11-14(12)16(2)9-10-17-7-3-4-8-17/h5-6,11H,3-4,7-10,15H2,1-2H3.
What are the key properties of 3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine?
3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine has a molecular weight of 233.36 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine is sourced from PubChem (CID 63206743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).