2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol

C18H32N2O — CID 62130474

IUPAC2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol
SMILESCCC(CC)N(CCO)c1ccc(CNC(C)C)c(C)c1
InChIInChI=1S/C18H32N2O/c1-6-17(7-2)20(10-11-21)18-9-8-16(15(5)12-18)13-19-14(3)4/h8-9,12,14,17,19,21H,6-7,10-11,13H2,1-5H3
InChIKeyZIFNDVPFXSVKTK-UHFFFAOYSA-N
MW292.47 g/mol
LogP3.48
Rot. Bonds9

About 2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol

2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol (PubChem CID 62130474) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is 2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol.

Molecular Properties

Compound Name2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol
PubChem CID62130474
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC Name2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol
SMILESCCC(CC)N(CCO)c1ccc(CNC(C)C)c(C)c1
InChIInChI=1S/C18H32N2O/c1-6-17(7-2)20(10-11-21)18-9-8-16(15(5)12-18)13-19-14(3)4/h8-9,12,14,17,19,21H,6-7,10-11,13H2,1-5H3
InChIKeyZIFNDVPFXSVKTK-UHFFFAOYSA-N
XLogP3.48
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline
CID 62135683
[4-[2-methoxyethyl(pentan-3-yl)amino]-2-methylphenyl]methanol
CID 55038447
N-ethyl-3-methyl-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]aniline
CID 62134843
2-[4-(ethylaminomethyl)-N,3-dimethylanilino]propan-1-ol
CID 104552910
N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 112662242
N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline
CID 81057034
N,3-dimethyl-N-(2-methylphenyl)-4-[(propan-2-ylamino)methyl]aniline
CID 63552513
2-[pentan-3-yl-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]amino]ethanol
CID 80630615
2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide
CID 62130131
2-[4-[(1R)-1-aminoethyl]-N-pentan-3-ylanilino]ethanol
CID 55188530
2-[3-methyl-N-propyl-4-(propylaminomethyl)anilino]ethanol
CID 62135723
2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
CID 115368138

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol?
The IUPAC name of 2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol (CID 62130474) is 2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol.
What is the SMILES notation for 2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol?
The canonical SMILES for 2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol is CCC(CC)N(CCO)c1ccc(CNC(C)C)c(C)c1.
What is the InChIKey of 2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol?
The InChIKey is ZIFNDVPFXSVKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O/c1-6-17(7-2)20(10-11-21)18-9-8-16(15(5)12-18)13-19-14(3)4/h8-9,12,14,17,19,21H,6-7,10-11,13H2,1-5H3.
What are the key properties of 2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol?
2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol has a molecular weight of 292.47 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol is sourced from PubChem (CID 62130474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).