butane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene

C29H47NO3 — CID 143950786

IUPACbutane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene
SMILESC=CC.CC1Cc2c(O)cc(O)cc2[C@@H]1Oc1cccc(N(C)C)c1.CCCC.CCCC
InChIInChI=1S/C18H21NO3.2C4H10.C3H6/c1-11-7-15-16(9-13(20)10-17(15)21)18(11)22-14-6-4-5-12(8-14)19(2)3;2*1-3-4-2;1-3-2/h4-6,8-11,18,20-21H,7H2,1-3H3;2*3-4H2,1-2H3;3H,1H2,2H3/t11?,18-;;;/m1.../s1
InChIKeyCGBWGWWOIOISTA-UYQTUFNJSA-N
MW457.70 g/mol
LogP8.28
Rot. Bonds5

About butane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene

butane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene (PubChem CID 143950786) has the molecular formula C29H47NO3 and a molecular weight of 457.70 g/mol. Its IUPAC name is butane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene.

Molecular Properties

Compound Namebutane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene
PubChem CID143950786
Molecular FormulaC29H47NO3
Molecular Weight457.70 g/mol
Exact Mass457.36
IUPAC Namebutane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene
SMILESC=CC.CC1Cc2c(O)cc(O)cc2[C@@H]1Oc1cccc(N(C)C)c1.CCCC.CCCC
InChIInChI=1S/C18H21NO3.2C4H10.C3H6/c1-11-7-15-16(9-13(20)10-17(15)21)18(11)22-14-6-4-5-12(8-14)19(2)3;2*1-3-4-2;1-3-2/h4-6,8-11,18,20-21H,7H2,1-3H3;2*3-4H2,1-2H3;3H,1H2,2H3/t11?,18-;;;/m1.../s1
InChIKeyCGBWGWWOIOISTA-UYQTUFNJSA-N
XLogP8.28
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.70
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(dimethylamino)phenoxy]cyclopentan-1-ol
CID 61229092
(1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine
CID 143950414
3-(dimethylamino)phenol;methoxymethane
CID 175600948
N,N-dimethyl-3-[2-[(2-methylcyclohexyl)amino]ethoxy]aniline
CID 62585348
tert-butyl 3-[3-(dimethylamino)phenoxy]pyrrolidine-1-carboxylate
CID 24902561
3-(3-methoxyphenoxy)-N,N-dimethylaniline
CID 138490404
3-(dimethylamino)phenol;ethane
CID 174543999
1-amino-3-[3-(dimethylamino)phenoxy]cyclopentane-1-carboxylic acid
CID 79648268
3-[[4-(ethylaminomethyl)phenyl]methoxy]-N,N-dimethylaniline
CID 62484357
3-[[2-(aminomethyl)phenyl]methoxy]-N,N-dimethylaniline
CID 22688623
N,N-dimethyl-3-(1-phenylprop-2-enoxy)aniline
CID 68584569
3-[(E)-hex-3-en-3-yl]-N,N-dimethylaniline
CID 143644212

Frequently Asked Questions

What is the IUPAC name of butane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene?
The IUPAC name of butane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene (CID 143950786) is butane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene.
What is the SMILES notation for butane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene?
The canonical SMILES for butane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene is C=CC.CC1Cc2c(O)cc(O)cc2[C@@H]1Oc1cccc(N(C)C)c1.CCCC.CCCC.
What is the InChIKey of butane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene?
The InChIKey is CGBWGWWOIOISTA-UYQTUFNJSA-N. The full InChI is InChI=1S/C18H21NO3.2C4H10.C3H6/c1-11-7-15-16(9-13(20)10-17(15)21)18(11)22-14-6-4-5-12(8-14)19(2)3;2*1-3-4-2;1-3-2/h4-6,8-11,18,20-21H,7H2,1-3H3;2*3-4H2,1-2H3;3H,1H2,2H3/t11?,18-;;;/m1.../s1.
What are the key properties of butane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene?
butane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene has a molecular weight of 457.70 g/mol, XLogP of 8.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(1R)-1-[3-(dimethylamino)phenoxy]-2-methyl-2,3-dihydro-1H-indene-4,6-diol;prop-1-ene is sourced from PubChem (CID 143950786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).