2-[N-(2-hydroxyethyl)-4-(pentan-2-ylamino)anilino]ethanol;isocyanic acid

C16H27N3O3 — CID 90888417

IUPAC2-[N-(2-hydroxyethyl)-4-(pentan-2-ylamino)anilino]ethanol;isocyanic acid
SMILESCCCC(C)Nc1ccc(N(CCO)CCO)cc1.N=C=O
InChIInChI=1S/C15H26N2O2.CHNO/c1-3-4-13(2)16-14-5-7-15(8-6-14)17(9-11-18)10-12-19;2-1-3/h5-8,13,16,18-19H,3-4,9-12H2,1-2H3;2H
InChIKeyUCSDKEJZDBZAFS-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.98
Rot. Bonds9

About 2-[N-(2-hydroxyethyl)-4-(pentan-2-ylamino)anilino]ethanol;isocyanic acid

2-[N-(2-hydroxyethyl)-4-(pentan-2-ylamino)anilino]ethanol;isocyanic acid (PubChem CID 90888417) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-(pentan-2-ylamino)anilino]ethanol;isocyanic acid.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-4-(pentan-2-ylamino)anilino]ethanol;isocyanic acid
PubChem CID90888417
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name2-[N-(2-hydroxyethyl)-4-(pentan-2-ylamino)anilino]ethanol;isocyanic acid
SMILESCCCC(C)Nc1ccc(N(CCO)CCO)cc1.N=C=O
InChIInChI=1S/C15H26N2O2.CHNO/c1-3-4-13(2)16-14-5-7-15(8-6-14)17(9-11-18)10-12-19;2-1-3/h5-8,13,16,18-19H,3-4,9-12H2,1-2H3;2H
InChIKeyUCSDKEJZDBZAFS-UHFFFAOYSA-N
XLogP1.98
TPSA96.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[N-ethyl-4-(hexan-2-ylamino)anilino]ethanol
CID 54866191
N-[4-(pentan-2-ylamino)phenyl]acetamide
CID 43190900
2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid
CID 66174751
2-[4-(pentan-2-ylamino)phenyl]ethanol
CID 61237126
2-[N-ethyl-4-(3-methylbutan-2-ylamino)anilino]ethanol
CID 54866332
2-[N-ethyl-4-(heptan-3-ylamino)anilino]ethanol
CID 63945933
4-N,4-N-diethyl-1-N-heptan-2-ylbenzene-1,4-diamine
CID 43680104
2-[4-(1,1-difluoropropan-2-ylamino)-N-ethylanilino]ethanol
CID 102869200
N-ethyl-4-(pentan-2-ylamino)benzenesulfonamide
CID 43383375
4-[4-(dimethylamino)anilino]pentan-1-ol
CID 115976111
4-(pentan-2-ylamino)benzamide
CID 43193030
4-fluoro-N-pentan-2-ylaniline
CID 15724808

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)-4-(pentan-2-ylamino)anilino]ethanol;isocyanic acid?
The IUPAC name of 2-[N-(2-hydroxyethyl)-4-(pentan-2-ylamino)anilino]ethanol;isocyanic acid (CID 90888417) is 2-[N-(2-hydroxyethyl)-4-(pentan-2-ylamino)anilino]ethanol;isocyanic acid.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-(pentan-2-ylamino)anilino]ethanol;isocyanic acid?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-(pentan-2-ylamino)anilino]ethanol;isocyanic acid is CCCC(C)Nc1ccc(N(CCO)CCO)cc1.N=C=O.
What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-(pentan-2-ylamino)anilino]ethanol;isocyanic acid?
The InChIKey is UCSDKEJZDBZAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2.CHNO/c1-3-4-13(2)16-14-5-7-15(8-6-14)17(9-11-18)10-12-19;2-1-3/h5-8,13,16,18-19H,3-4,9-12H2,1-2H3;2H.
What are the key properties of 2-[N-(2-hydroxyethyl)-4-(pentan-2-ylamino)anilino]ethanol;isocyanic acid?
2-[N-(2-hydroxyethyl)-4-(pentan-2-ylamino)anilino]ethanol;isocyanic acid has a molecular weight of 309.41 g/mol, XLogP of 1.98, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-4-(pentan-2-ylamino)anilino]ethanol;isocyanic acid is sourced from PubChem (CID 90888417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).