1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine

C14H25N3 — CID 112753835

IUPAC1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine
SMILESCc1cc(N(C)C)ccc1NCCC(C)(C)N
InChIInChI=1S/C14H25N3/c1-11-10-12(17(4)5)6-7-13(11)16-9-8-14(2,3)15/h6-7,10,16H,8-9,15H2,1-5H3
InChIKeyYALCWWCALPAFMZ-UHFFFAOYSA-N
MW235.38 g/mol
LogP2.60
Rot. Bonds5

About 1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine

1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine (PubChem CID 112753835) has the molecular formula C14H25N3 and a molecular weight of 235.38 g/mol. Its IUPAC name is 1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine
PubChem CID112753835
Molecular FormulaC14H25N3
Molecular Weight235.38 g/mol
Exact Mass235.20
IUPAC Name1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine
SMILESCc1cc(N(C)C)ccc1NCCC(C)(C)N
InChIInChI=1S/C14H25N3/c1-11-10-12(17(4)5)6-7-13(11)16-9-8-14(2,3)15/h6-7,10,16H,8-9,15H2,1-5H3
InChIKeyYALCWWCALPAFMZ-UHFFFAOYSA-N
XLogP2.60
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine (CID 112753835) is 1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine is Cc1cc(N(C)C)ccc1NCCC(C)(C)N.
What is the InChIKey of 1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine?
The InChIKey is YALCWWCALPAFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3/c1-11-10-12(17(4)5)6-7-13(11)16-9-8-14(2,3)15/h6-7,10,16H,8-9,15H2,1-5H3.
What are the key properties of 1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine?
1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine has a molecular weight of 235.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine is sourced from PubChem (CID 112753835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).