1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline

C26H42N2O4 — CID 87817788

IUPAC1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline
SMILESCCCON(OCCC)c1ccc(C)cc1.Cc1ccc(N(CC(C)O)CC(C)O)cc1
InChIInChI=1S/2C13H21NO2/c1-10-4-6-13(7-5-10)14(8-11(2)15)9-12(3)16;1-4-10-15-14(16-11-5-2)13-8-6-12(3)7-9-13/h4-7,11-12,15-16H,8-9H2,1-3H3;6-9H,4-5,10-11H2,1-3H3
InChIKeyGVLFIMTWATXKIA-UHFFFAOYSA-N
MW446.63 g/mol
LogP5.05
Rot. Bonds12

About 1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline

1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline (PubChem CID 87817788) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is 1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline.

Molecular Properties

Compound Name1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline
PubChem CID87817788
Molecular FormulaC26H42N2O4
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline
SMILESCCCON(OCCC)c1ccc(C)cc1.Cc1ccc(N(CC(C)O)CC(C)O)cc1
InChIInChI=1S/2C13H21NO2/c1-10-4-6-13(7-5-10)14(8-11(2)15)9-12(3)16;1-4-10-15-14(16-11-5-2)13-8-6-12(3)7-9-13/h4-7,11-12,15-16H,8-9H2,1-3H3;6-9H,4-5,10-11H2,1-3H3
InChIKeyGVLFIMTWATXKIA-UHFFFAOYSA-N
XLogP5.05
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol
CID 22255839
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
1-(4-chloro-N-ethylanilino)propan-2-ol
CID 174579431
4-methyl-N,N-bis(3-methylbutyl)aniline
CID 138414456
1-[4-anilino-N-(2-hydroxypropyl)anilino]propan-2-ol
CID 71372983
N,4-dimethyl-N-propylaniline
CID 14671247
ethane;4-methyl-N,N-dipropylaniline
CID 143993396
2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol
CID 59516734
2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid
CID 87235375
4-(N-ethyl-4-methylanilino)-3,3-dimethylbutan-2-ol
CID 66453264
1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol
CID 162141562
ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate
CID 82771038

Frequently Asked Questions

What is the IUPAC name of 1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline?
The IUPAC name of 1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline (CID 87817788) is 1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline.
What is the SMILES notation for 1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline?
The canonical SMILES for 1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline is CCCON(OCCC)c1ccc(C)cc1.Cc1ccc(N(CC(C)O)CC(C)O)cc1.
What is the InChIKey of 1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline?
The InChIKey is GVLFIMTWATXKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H21NO2/c1-10-4-6-13(7-5-10)14(8-11(2)15)9-12(3)16;1-4-10-15-14(16-11-5-2)13-8-6-12(3)7-9-13/h4-7,11-12,15-16H,8-9H2,1-3H3;6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline?
1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline has a molecular weight of 446.63 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(2-hydroxypropyl)-4-methylanilino]propan-2-ol;4-methyl-N,N-dipropoxyaniline is sourced from PubChem (CID 87817788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).