2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol

C14H24N2O2 — CID 113344548

IUPAC2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C14H24N2O2/c1-4-14(10-17,11-18)15-9-12-5-7-13(8-6-12)16(2)3/h5-8,15,17-18H,4,9-11H2,1-3H3
InChIKeyXHVWFWKTYIFSHL-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.98
Rot. Bonds7

About 2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol

2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol (PubChem CID 113344548) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol
PubChem CID113344548
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C14H24N2O2/c1-4-14(10-17,11-18)15-9-12-5-7-13(8-6-12)16(2)3/h5-8,15,17-18H,4,9-11H2,1-3H3
InChIKeyXHVWFWKTYIFSHL-UHFFFAOYSA-N
XLogP0.98
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[[[4-(dimethylamino)phenyl]methylamino]methyl]-2-methylbutan-1-ol
CID 81412116
2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 62517132
2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol
CID 103880650
2-(aminomethyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-ethylbutanamide
CID 115432359
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylbutan-1-ol
CID 65022002
2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol
CID 79672182
2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride
CID 2988960
(2S)-2-[[4-(dimethylamino)phenyl]methylamino]propan-1-ol
CID 93083040
2-[[4-(dimethylamino)phenyl]methylamino]propan-1-ol
CID 43499772
2-ethyl-2-[(3-fluorophenyl)methylamino]butan-1-ol
CID 62519065
3-ethyl-N-[(4-propan-2-ylphenyl)methyl]pentan-3-amine
CID 65039298
3-ethyl-N-[(4-phenylphenyl)methyl]pentan-3-amine
CID 65039408

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol (CID 113344548) is 2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol is CCC(CO)(CO)NCc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol?
The InChIKey is XHVWFWKTYIFSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-4-14(10-17,11-18)15-9-12-5-7-13(8-6-12)16(2)3/h5-8,15,17-18H,4,9-11H2,1-3H3.
What are the key properties of 2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol?
2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol has a molecular weight of 252.36 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methylamino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 113344548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).