4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol

C17H27NO3 — CID 64804749

IUPAC4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol
SMILESCCCNC(CO)CCOc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C17H27NO3/c1-4-9-18-14(12-19)8-10-20-15-7-5-6-13-11-17(2,3)21-16(13)15/h5-7,14,18-19H,4,8-12H2,1-3H3
InChIKeySMLZOKXRLAEMRC-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.53
Rot. Bonds8

About 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol (PubChem CID 64804749) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol
PubChem CID64804749
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol
SMILESCCCNC(CO)CCOc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C17H27NO3/c1-4-9-18-14(12-19)8-10-20-15-7-5-6-13-11-17(2,3)21-16(13)15/h5-7,14,18-19H,4,8-12H2,1-3H3
InChIKeySMLZOKXRLAEMRC-UHFFFAOYSA-N
XLogP2.53
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol
CID 64804395
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-methylhexan-3-amine
CID 106800682
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol
CID 82850589
N-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]cyclopropanamine
CID 29015499
7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran
CID 61397191
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111124454
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]azetidine
CID 141352701
1-cyclopropyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-ethylethanamine
CID 63914242
N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide
CID 16884108
3-(carbamoylamino)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]propanamide
CID 47031231
7-(2,2-dimethoxyethoxy)-2,2-dimethyl-3H-1-benzofuran
CID 66222745

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol?
The IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol (CID 64804749) is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol.
What is the SMILES notation for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol?
The canonical SMILES for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol is CCCNC(CO)CCOc1cccc2c1OC(C)(C)C2.
What is the InChIKey of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol?
The InChIKey is SMLZOKXRLAEMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-9-18-14(12-19)8-10-20-15-7-5-6-13-11-17(2,3)21-16(13)15/h5-7,14,18-19H,4,8-12H2,1-3H3.
What are the key properties of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol?
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol has a molecular weight of 293.41 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol is sourced from PubChem (CID 64804749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).