1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene

C21H28O2 — CID 171082478

IUPAC1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene
SMILESCC(C)CCOC(C)(C)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H28O2/c1-17(2)13-14-23-21(3,4)19-11-8-12-20(15-19)22-16-18-9-6-5-7-10-18/h5-12,15,17H,13-14,16H2,1-4H3
InChIKeyGEZKTHOUGQNTDH-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.56
Rot. Bonds8

About 1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene

1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene (PubChem CID 171082478) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene.

Molecular Properties

Compound Name1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene
PubChem CID171082478
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene
SMILESCC(C)CCOC(C)(C)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H28O2/c1-17(2)13-14-23-21(3,4)19-11-8-12-20(15-19)22-16-18-9-6-5-7-10-18/h5-12,15,17H,13-14,16H2,1-4H3
InChIKeyGEZKTHOUGQNTDH-UHFFFAOYSA-N
XLogP5.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-phenylmethoxyphenyl)propan-2-ol
CID 13368032
1-tert-butyl-3-[(4-phenylphenyl)methoxy]benzene
CID 59734480
(2R)-2-amino-2-(3-phenylmethoxyphenyl)propanoic acid
CID 7345316
2-methyl-N-[(3-phenylmethoxyphenyl)methyl]propan-2-amine
CID 4721452
N-[[3-(3-methylbutoxy)phenyl]methyl]-1-phenylmethanamine
CID 54797306
(2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride
CID 70009427
N-tert-butyl-3-phenylmethoxyaniline
CID 58745609
1-(2-methyl-1-prop-2-enoxypropan-2-yl)-3-phenylmethoxybenzene
CID 59204436
1-(2-methylnonan-2-yl)-3-phenylmethoxybenzene
CID 141065806
3-(3-methylbutoxy)-N-(2-phenylethyl)aniline
CID 54800482
N-[2-methyl-2-(3-phenylmethoxyphenyl)propyl]propanamide
CID 118609735
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801649

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene?
The IUPAC name of 1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene (CID 171082478) is 1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene.
What is the SMILES notation for 1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene?
The canonical SMILES for 1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene is CC(C)CCOC(C)(C)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene?
The InChIKey is GEZKTHOUGQNTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-17(2)13-14-23-21(3,4)19-11-8-12-20(15-19)22-16-18-9-6-5-7-10-18/h5-12,15,17H,13-14,16H2,1-4H3.
What are the key properties of 1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene?
1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene has a molecular weight of 312.45 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene is sourced from PubChem (CID 171082478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).