4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine

C15H21N3 — CID 115126470

IUPAC4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine
SMILESCc1ccc(N)c(NCC(C)(C)c2ccc[nH]2)c1
InChIInChI=1S/C15H21N3/c1-11-6-7-12(16)13(9-11)18-10-15(2,3)14-5-4-8-17-14/h4-9,17-18H,10,16H2,1-3H3
InChIKeyOCBIJEGGDRSZBP-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.30
Rot. Bonds4

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

4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine (PubChem CID 115126470) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine
PubChem CID115126470
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine
SMILESCc1ccc(N)c(NCC(C)(C)c2ccc[nH]2)c1
InChIInChI=1S/C15H21N3/c1-11-6-7-12(16)13(9-11)18-10-15(2,3)14-5-4-8-17-14/h4-9,17-18H,10,16H2,1-3H3
InChIKeyOCBIJEGGDRSZBP-UHFFFAOYSA-N
XLogP3.30
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine
CID 115125277
4-methyl-2-N-[2-methyl-2-(2-methylphenyl)propyl]benzene-1,2-diamine
CID 115126473
4-methyl-2-N-(2-methyl-2-pyridin-4-ylpropyl)benzene-1,2-diamine
CID 115126478
4-methyl-2-N-(2,2,4-trimethylpentyl)benzene-1,2-diamine
CID 115126464
2-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 106035268
2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine
CID 23104425
4-methyl-2-N-propylbenzene-1,2-diamine
CID 58056820
4-methyl-1-N-[2-methyl-2-(3-methylphenyl)propyl]benzene-1,2-diamine
CID 115125181
4-[(2-amino-5-methylanilino)methyl]cyclohexan-1-ol
CID 106120121
2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine
CID 115126354
3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile
CID 91097264
4-amino-3-methyl-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]butanamide
CID 115156513

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine?
The IUPAC name of 4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine (CID 115126470) is 4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine.
What is the SMILES notation for 4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine?
The canonical SMILES for 4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine is Cc1ccc(N)c(NCC(C)(C)c2ccc[nH]2)c1.
What is the InChIKey of 4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine?
The InChIKey is OCBIJEGGDRSZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-11-6-7-12(16)13(9-11)18-10-15(2,3)14-5-4-8-17-14/h4-9,17-18H,10,16H2,1-3H3.
What are the key properties of 4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine?
4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine has a molecular weight of 243.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine is sourced from PubChem (CID 115126470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).