1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine

C14H23N3 — CID 62911118

IUPAC1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine
SMILESCCN1CCC(CNc2ccc(C)c(N)c2)C1
InChIInChI=1S/C14H23N3/c1-3-17-7-6-12(10-17)9-16-13-5-4-11(2)14(15)8-13/h4-5,8,12,16H,3,6-7,9-10,15H2,1-2H3
InChIKeyZWCGSUIQYVQKSX-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.33
Rot. Bonds4

About 1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine

1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine (PubChem CID 62911118) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine
PubChem CID62911118
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine
SMILESCCN1CCC(CNc2ccc(C)c(N)c2)C1
InChIInChI=1S/C14H23N3/c1-3-17-7-6-12(10-17)9-16-13-5-4-11(2)14(15)8-13/h4-5,8,12,16H,3,6-7,9-10,15H2,1-2H3
InChIKeyZWCGSUIQYVQKSX-UHFFFAOYSA-N
XLogP2.33
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 79466433
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid
CID 60989732
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzamide
CID 61306295
4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile
CID 81273896
2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine
CID 114048177
5-N-[(1-ethylpyrrolidin-3-yl)methyl]-3-N-propylpyridine-3,5-diamine
CID 104533114
4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 54927732
4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine
CID 63725269
4-[(1-ethylpyrrolidin-3-yl)methylamino]-N-methylbenzenesulfonamide
CID 60856715
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
N-[(1-ethylpyrrolidin-3-yl)methyl]-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 80899426
6-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-2,6-diamine
CID 80646581

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine?
The IUPAC name of 1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine (CID 62911118) is 1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine is CCN1CCC(CNc2ccc(C)c(N)c2)C1.
What is the InChIKey of 1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine?
The InChIKey is ZWCGSUIQYVQKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-3-17-7-6-12(10-17)9-16-13-5-4-11(2)14(15)8-13/h4-5,8,12,16H,3,6-7,9-10,15H2,1-2H3.
What are the key properties of 1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine?
1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine has a molecular weight of 233.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 62911118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).