3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol

C17H27NO2 — CID 111498606

IUPAC3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol
SMILESCC(C)CC(CCO)CNCc1ccc2c(c1)CCO2
InChIInChI=1S/C17H27NO2/c1-13(2)9-15(5-7-19)12-18-11-14-3-4-17-16(10-14)6-8-20-17/h3-4,10,13,15,18-19H,5-9,11-12H2,1-2H3
InChIKeySHBJCYSRMKWMOC-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.76
Rot. Bonds8

About 3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol

3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol (PubChem CID 111498606) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol.

Molecular Properties

Compound Name3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol
PubChem CID111498606
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol
SMILESCC(C)CC(CCO)CNCc1ccc2c(c1)CCO2
InChIInChI=1S/C17H27NO2/c1-13(2)9-15(5-7-19)12-18-11-14-3-4-17-16(10-14)6-8-20-17/h3-4,10,13,15,18-19H,5-9,11-12H2,1-2H3
InChIKeySHBJCYSRMKWMOC-UHFFFAOYSA-N
XLogP2.76
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904175
1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol
CID 115121424
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-1-ol
CID 93297893
1-cyclohexyl-N'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethylethane-1,2-diamine
CID 78903432
1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2,4-dimethylpentan-2-ol
CID 66179768
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43804204
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,2,3-trimethylbutan-1-amine
CID 102609948
(2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol
CID 59518007
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169664
3-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 113425320
N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide
CID 61022339
4-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-N,N-dimethylaniline
CID 43804179

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol?
The IUPAC name of 3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol (CID 111498606) is 3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol.
What is the SMILES notation for 3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol?
The canonical SMILES for 3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol is CC(C)CC(CCO)CNCc1ccc2c(c1)CCO2.
What is the InChIKey of 3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol?
The InChIKey is SHBJCYSRMKWMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13(2)9-15(5-7-19)12-18-11-14-3-4-17-16(10-14)6-8-20-17/h3-4,10,13,15,18-19H,5-9,11-12H2,1-2H3.
What are the key properties of 3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol?
3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol has a molecular weight of 277.41 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol is sourced from PubChem (CID 111498606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).