N-ethyl-N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine

C17H28N2O — CID 82743687

IUPACN-ethyl-N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine
SMILESCCNC(CCN(C)C1CCOC1)c1cccc(C)c1
InChIInChI=1S/C17H28N2O/c1-4-18-17(15-7-5-6-14(2)12-15)8-10-19(3)16-9-11-20-13-16/h5-7,12,16-18H,4,8-11,13H2,1-3H3
InChIKeyWVBGTNMZYIUGGU-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.76
Rot. Bonds7

About N-ethyl-N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine

N-ethyl-N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine (PubChem CID 82743687) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-ethyl-N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-ethyl-N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine
PubChem CID82743687
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-ethyl-N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine
SMILESCCNC(CCN(C)C1CCOC1)c1cccc(C)c1
InChIInChI=1S/C17H28N2O/c1-4-18-17(15-7-5-6-14(2)12-15)8-10-19(3)16-9-11-20-13-16/h5-7,12,16-18H,4,8-11,13H2,1-3H3
InChIKeyWVBGTNMZYIUGGU-UHFFFAOYSA-N
XLogP2.76
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl(oxolan-3-yl)amino]-1-(3-methylphenyl)propan-1-ol
CID 82754768
1-(3-fluorophenyl)-N,N'-dimethyl-N'-(oxolan-3-yl)propane-1,3-diamine
CID 82744103
1-(3-bromophenyl)-N,N'-dimethyl-N'-(oxolan-3-yl)propane-1,3-diamine
CID 82743614
N-ethyl-1-(3-methylphenyl)-2-(oxolan-3-yloxy)ethanamine
CID 55218952
N-ethyl-N'-methyl-1-(3-methylphenyl)-N'-propan-2-ylpropane-1,3-diamine
CID 55098067
N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)ethane-1,2-diamine
CID 82735457
N-ethyl-N'-methyl-1-(2-methylphenyl)-N'-(oxan-4-yl)propane-1,3-diamine
CID 62629425
N-ethyl-1-(3-methylphenyl)butan-1-amine
CID 60818713
3-(ethylamino)-3-(3-methylphenyl)propan-1-ol
CID 64812392
N-[(3-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 65331704
N',N'-dimethyl-1-(3-methylphenyl)-N-propylpropane-1,3-diamine
CID 62628527
1-[3-(ethylamino)-3-(3-methylphenyl)propyl]pyrrolidine-3,4-diol
CID 106674066

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine?
The IUPAC name of N-ethyl-N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine (CID 82743687) is N-ethyl-N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine.
What is the SMILES notation for N-ethyl-N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine?
The canonical SMILES for N-ethyl-N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine is CCNC(CCN(C)C1CCOC1)c1cccc(C)c1.
What is the InChIKey of N-ethyl-N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine?
The InChIKey is WVBGTNMZYIUGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-4-18-17(15-7-5-6-14(2)12-15)8-10-19(3)16-9-11-20-13-16/h5-7,12,16-18H,4,8-11,13H2,1-3H3.
What are the key properties of N-ethyl-N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine?
N-ethyl-N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine has a molecular weight of 276.42 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-methyl-1-(3-methylphenyl)-N'-(oxolan-3-yl)propane-1,3-diamine is sourced from PubChem (CID 82743687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).