N-(2-butoxyethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine

C16H28N2O — CID 55090228

IUPACN-(2-butoxyethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine
SMILESCCCCOCCNCCN(C)c1cccc(C)c1
InChIInChI=1S/C16H28N2O/c1-4-5-12-19-13-10-17-9-11-18(3)16-8-6-7-15(2)14-16/h6-8,14,17H,4-5,9-13H2,1-3H3
InChIKeyJGVVCVNNYJZHDL-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.84
Rot. Bonds10

About N-(2-butoxyethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine

N-(2-butoxyethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine (PubChem CID 55090228) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is N-(2-butoxyethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-butoxyethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine
PubChem CID55090228
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC NameN-(2-butoxyethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine
SMILESCCCCOCCNCCN(C)c1cccc(C)c1
InChIInChI=1S/C16H28N2O/c1-4-5-12-19-13-10-17-9-11-18(3)16-8-6-7-15(2)14-16/h6-8,14,17H,4-5,9-13H2,1-3H3
InChIKeyJGVVCVNNYJZHDL-UHFFFAOYSA-N
XLogP2.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxybutyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine
CID 62554878
N-(2-butoxyethyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine
CID 62555568
N-(cyclopentylmethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine
CID 62554220
N'-methyl-N'-(3-methylphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 62555206
(1S)-N-(2-butoxyethyl)-1-(3-methylphenyl)ethanamine
CID 81361060
N'-methyl-N'-(3-methylphenyl)-N-prop-2-enylbutane-1,4-diamine
CID 23460287
N'-ethyl-N-(3-methoxypropyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 62561630
N-[2-(N-ethyl-3-methylanilino)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62561635
1-N,4-N-dimethyl-1-N-(3-methylphenyl)hexane-1,4-diamine
CID 106799690
N-(2-iodoethyl)-N,3-dimethylaniline
CID 130693336
N,N-dibutyl-3-methylaniline
CID 15332677
N',N'-dimethyl-N-(2-pentoxyethyl)ethane-1,2-diamine
CID 62584513

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine?
The IUPAC name of N-(2-butoxyethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine (CID 55090228) is N-(2-butoxyethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-(2-butoxyethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-(2-butoxyethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine is CCCCOCCNCCN(C)c1cccc(C)c1.
What is the InChIKey of N-(2-butoxyethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine?
The InChIKey is JGVVCVNNYJZHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-4-5-12-19-13-10-17-9-11-18(3)16-8-6-7-15(2)14-16/h6-8,14,17H,4-5,9-13H2,1-3H3.
What are the key properties of N-(2-butoxyethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine?
N-(2-butoxyethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine has a molecular weight of 264.41 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 55090228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).