1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine

C14H19N3 — CID 117041478

IUPAC1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine
SMILESCNc1ccc(N(C)CCc2ccc[nH]2)cc1
InChIInChI=1S/C14H19N3/c1-15-12-5-7-14(8-6-12)17(2)11-9-13-4-3-10-16-13/h3-8,10,15-16H,9,11H2,1-2H3
InChIKeyWSROOYXZCAMXQY-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.74
Rot. Bonds5

About 1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine

1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine (PubChem CID 117041478) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine
PubChem CID117041478
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine
SMILESCNc1ccc(N(C)CCc2ccc[nH]2)cc1
InChIInChI=1S/C14H19N3/c1-15-12-5-7-14(8-6-12)17(2)11-9-13-4-3-10-16-13/h3-8,10,15-16H,9,11H2,1-2H3
InChIKeyWSROOYXZCAMXQY-UHFFFAOYSA-N
XLogP2.74
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N,2-trimethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]propane-1,2-diamine
CID 115133017
4-N-[2-(dimethylamino)ethyl]-1-N,4-N-dimethylbenzene-1,4-diamine
CID 117029041
1-N,4-N-dimethyl-4-N-[2-(3-methylphenyl)ethyl]benzene-1,4-diamine
CID 117041484
methyl-[2-(1H-pyrrol-2-yl)ethyl]cyanamide
CID 117043502
1-N-methyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]propane-1,2-diamine
CID 115196941
N-methyl-N-[[4-(methylamino)phenyl]methyl]-1H-pyrrol-2-amine
CID 115212707
2,2,2-trifluoro-N-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]ethanamine
CID 115258110
4-fluoro-2-N-methyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,2-diamine
CID 115124214
1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine
CID 115200886
3-amino-N-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
CID 115153081
4-N-(2-cyclopentylethyl)-1-N,4-N-dimethylbenzene-1,4-diamine
CID 117041491
N',2,2-trimethyl-N'-[2-(1H-pyrrol-2-yl)ethyl]butane-1,4-diamine
CID 115205056

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine (CID 117041478) is 1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine is CNc1ccc(N(C)CCc2ccc[nH]2)cc1.
What is the InChIKey of 1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine?
The InChIKey is WSROOYXZCAMXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-15-12-5-7-14(8-6-12)17(2)11-9-13-4-3-10-16-13/h3-8,10,15-16H,9,11H2,1-2H3.
What are the key properties of 1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine?
1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine has a molecular weight of 229.33 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine is sourced from PubChem (CID 117041478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).