2-[1-(4-ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate

C19H27NO2 — CID 44522701

IUPAC2-[1-(4-ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate
SMILESCCc1ccc(CC(C)NCC(O)c2ccccc2)cc1.O
InChIInChI=1S/C19H25NO.H2O/c1-3-16-9-11-17(12-10-16)13-15(2)20-14-19(21)18-7-5-4-6-8-18;/h4-12,15,19-21H,3,13-14H2,1-2H3;1H2
InChIKeyBODNUEXSAKBPTC-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.68
Rot. Bonds7

About 2-[1-(4-ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate

2-[1-(4-ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate (PubChem CID 44522701) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-[1-(4-ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate.

Molecular Properties

Compound Name2-[1-(4-ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate
PubChem CID44522701
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name2-[1-(4-ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate
SMILESCCc1ccc(CC(C)NCC(O)c2ccccc2)cc1.O
InChIInChI=1S/C19H25NO.H2O/c1-3-16-9-11-17(12-10-16)13-15(2)20-14-19(21)18-7-5-4-6-8-18;/h4-12,15,19-21H,3,13-14H2,1-2H3;1H2
InChIKeyBODNUEXSAKBPTC-UHFFFAOYSA-N
XLogP2.68
TPSA63.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate?
The IUPAC name of 2-[1-(4-ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate (CID 44522701) is 2-[1-(4-ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate.
What is the SMILES notation for 2-[1-(4-ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate?
The canonical SMILES for 2-[1-(4-ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate is CCc1ccc(CC(C)NCC(O)c2ccccc2)cc1.O.
What is the InChIKey of 2-[1-(4-ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate?
The InChIKey is BODNUEXSAKBPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO.H2O/c1-3-16-9-11-17(12-10-16)13-15(2)20-14-19(21)18-7-5-4-6-8-18;/h4-12,15,19-21H,3,13-14H2,1-2H3;1H2.
What are the key properties of 2-[1-(4-ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate?
2-[1-(4-ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate has a molecular weight of 301.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate is sourced from PubChem (CID 44522701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).