N'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine

C16H26N2O — CID 62553806

IUPACN'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine
SMILESCCc1ccc(N(C)CCNCC2CCOC2)cc1
InChIInChI=1S/C16H26N2O/c1-3-14-4-6-16(7-5-14)18(2)10-9-17-12-15-8-11-19-13-15/h4-7,15,17H,3,8-13H2,1-2H3
InChIKeyKRFWCBJKXDCTSX-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.31
Rot. Bonds7

About N'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine

N'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine (PubChem CID 62553806) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is N'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine
PubChem CID62553806
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC NameN'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine
SMILESCCc1ccc(N(C)CCNCC2CCOC2)cc1
InChIInChI=1S/C16H26N2O/c1-3-14-4-6-16(7-5-14)18(2)10-9-17-12-15-8-11-19-13-15/h4-7,15,17H,3,8-13H2,1-2H3
InChIKeyKRFWCBJKXDCTSX-UHFFFAOYSA-N
XLogP2.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-ethylphenyl)-N'-methyl-N-propylethane-1,2-diamine
CID 62003417
N-(oxolan-3-ylmethyl)propan-1-amine
CID 22355248
N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline
CID 61019907
1-(4-ethylphenyl)-3-(oxolan-3-yl)propan-2-ol
CID 103986414
N-(cyclohexylmethyl)-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 55197401
N-(dicyclopropylmethyl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine
CID 62553647
N'-methyl-N-(oxolan-3-ylmethyl)-N'-(1-thiophen-2-ylethyl)ethane-1,2-diamine
CID 55089246
1-(4-ethylphenoxy)-3-(oxolan-3-ylmethylamino)propan-2-ol
CID 61039219
2-(3-ethylphenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62597949
N-ethyl-3-[(4-ethyl-N-methylanilino)methyl]oxan-4-amine
CID 103059424
2-(3,4-dimethoxyphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43191422
N-[(4-methylphenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 43196113

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine (CID 62553806) is N'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine is CCc1ccc(N(C)CCNCC2CCOC2)cc1.
What is the InChIKey of N'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is KRFWCBJKXDCTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-3-14-4-6-16(7-5-14)18(2)10-9-17-12-15-8-11-19-13-15/h4-7,15,17H,3,8-13H2,1-2H3.
What are the key properties of N'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine?
N'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 262.40 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethylphenyl)-N'-methyl-N-(oxolan-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 62553806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).