1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine

C16H23N3 — CID 115376667

IUPAC1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
SMILESCCn1ccc(CNc2ccc(C)c(N(C)C)c2)c1
InChIInChI=1S/C16H23N3/c1-5-19-9-8-14(12-19)11-17-15-7-6-13(2)16(10-15)18(3)4/h6-10,12,17H,5,11H2,1-4H3
InChIKeyYWQGHBBIYCSLPR-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.49
Rot. Bonds5

About 1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine

1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine (PubChem CID 115376667) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
PubChem CID115376667
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
SMILESCCn1ccc(CNc2ccc(C)c(N(C)C)c2)c1
InChIInChI=1S/C16H23N3/c1-5-19-9-8-14(12-19)11-17-15-7-6-13(2)16(10-15)18(3)4/h6-10,12,17H,5,11H2,1-4H3
InChIKeyYWQGHBBIYCSLPR-UHFFFAOYSA-N
XLogP3.49
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The IUPAC name of 1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine (CID 115376667) is 1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine is CCn1ccc(CNc2ccc(C)c(N(C)C)c2)c1.
What is the InChIKey of 1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The InChIKey is YWQGHBBIYCSLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-5-19-9-8-14(12-19)11-17-15-7-6-13(2)16(10-15)18(3)4/h6-10,12,17H,5,11H2,1-4H3.
What are the key properties of 1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine?
1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine has a molecular weight of 257.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine is sourced from PubChem (CID 115376667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).