(2-methylpropan-2-yl)oxy-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]methanol

C21H29NO3 — CID 163771613

IUPAC(2-methylpropan-2-yl)oxy-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]methanol
SMILESCC(Cc1ccc(OCc2ccccc2)cc1)NC(O)OC(C)(C)C
InChIInChI=1S/C21H29NO3/c1-16(22-20(23)25-21(2,3)4)14-17-10-12-19(13-11-17)24-15-18-8-6-5-7-9-18/h5-13,16,20,22-23H,14-15H2,1-4H3
InChIKeyMGYFZBPVQLPDLC-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.88
Rot. Bonds8

About (2-methylpropan-2-yl)oxy-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]methanol

(2-methylpropan-2-yl)oxy-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]methanol (PubChem CID 163771613) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxy-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]methanol.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxy-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]methanol
PubChem CID163771613
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(2-methylpropan-2-yl)oxy-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]methanol
SMILESCC(Cc1ccc(OCc2ccccc2)cc1)NC(O)OC(C)(C)C
InChIInChI=1S/C21H29NO3/c1-16(22-20(23)25-21(2,3)4)14-17-10-12-19(13-11-17)24-15-18-8-6-5-7-9-18/h5-13,16,20,22-23H,14-15H2,1-4H3
InChIKeyMGYFZBPVQLPDLC-UHFFFAOYSA-N
XLogP3.88
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-phenylmethoxyphenyl)phenyl]propan-2-ol
CID 18927881
methoxy-[[(2S)-1-phenylpropan-2-yl]amino]methanol
CID 156733135
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
3-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 19868595
1-(2-phenoxypropyl)-4-phenylmethoxybenzene
CID 150936303
3,3-diphenyl-N-[1-(4-phenylmethoxyphenyl)propan-2-yl]prop-2-en-1-amine
CID 13065282
4,4-dimethyl-1-(4-phenylmethoxyphenyl)pentane-2,3-diamine
CID 70090854
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
(2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol
CID 130242612
(2S)-4-(4-phenylmethoxyphenyl)butan-2-ol
CID 93002881

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxy-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]methanol?
The IUPAC name of (2-methylpropan-2-yl)oxy-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]methanol (CID 163771613) is (2-methylpropan-2-yl)oxy-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]methanol.
What is the SMILES notation for (2-methylpropan-2-yl)oxy-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]methanol?
The canonical SMILES for (2-methylpropan-2-yl)oxy-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]methanol is CC(Cc1ccc(OCc2ccccc2)cc1)NC(O)OC(C)(C)C.
What is the InChIKey of (2-methylpropan-2-yl)oxy-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]methanol?
The InChIKey is MGYFZBPVQLPDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-16(22-20(23)25-21(2,3)4)14-17-10-12-19(13-11-17)24-15-18-8-6-5-7-9-18/h5-13,16,20,22-23H,14-15H2,1-4H3.
What are the key properties of (2-methylpropan-2-yl)oxy-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]methanol?
(2-methylpropan-2-yl)oxy-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]methanol has a molecular weight of 343.47 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxy-[1-(4-phenylmethoxyphenyl)propan-2-ylamino]methanol is sourced from PubChem (CID 163771613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).