N'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine

C14H25N3 — CID 63783958

IUPACN'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCc1cc(N(C)CCN(C)C)ccc1CCN
InChIInChI=1S/C14H25N3/c1-12-11-14(6-5-13(12)7-8-15)17(4)10-9-16(2)3/h5-6,11H,7-10,15H2,1-4H3
InChIKeyJQIMAQPVMHWLOG-UHFFFAOYSA-N
MW235.37 g/mol
LogP1.49
Rot. Bonds6

About N'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 63783958) has the molecular formula C14H25N3 and a molecular weight of 235.37 g/mol. Its IUPAC name is N'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID63783958
Molecular FormulaC14H25N3
Molecular Weight235.37 g/mol
Exact Mass235.20
IUPAC NameN'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCc1cc(N(C)CCN(C)C)ccc1CCN
InChIInChI=1S/C14H25N3/c1-12-11-14(6-5-13(12)7-8-15)17(4)10-9-16(2)3/h5-6,11H,7-10,15H2,1-4H3
InChIKeyJQIMAQPVMHWLOG-UHFFFAOYSA-N
XLogP1.49
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine (CID 63783958) is N'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine is Cc1cc(N(C)CCN(C)C)ccc1CCN.
What is the InChIKey of N'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is JQIMAQPVMHWLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3/c1-12-11-14(6-5-13(12)7-8-15)17(4)10-9-16(2)3/h5-6,11H,7-10,15H2,1-4H3.
What are the key properties of N'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 235.37 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 63783958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).