3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine

C16H25NO — CID 79229269

IUPAC3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine
SMILESCCCNCC(C)(C)CC1COc2ccccc21
InChIInChI=1S/C16H25NO/c1-4-9-17-12-16(2,3)10-13-11-18-15-8-6-5-7-14(13)15/h5-8,13,17H,4,9-12H2,1-3H3
InChIKeyMRZJVZYQTSBBAS-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.58
Rot. Bonds6

About 3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine

3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine (PubChem CID 79229269) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine
PubChem CID79229269
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine
SMILESCCCNCC(C)(C)CC1COc2ccccc21
InChIInChI=1S/C16H25NO/c1-4-9-17-12-16(2,3)10-13-11-18-15-8-6-5-7-14(13)15/h5-8,13,17H,4,9-12H2,1-3H3
InChIKeyMRZJVZYQTSBBAS-UHFFFAOYSA-N
XLogP3.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-(2-methoxyethyl)-2-methylpentan-1-amine
CID 79219911
5-(2,3-dihydro-1-benzofuran-3-yl)-N-ethyl-4,4-dimethylpentan-2-amine
CID 79229851
3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran
CID 79220407
N-[2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-methylpropan-2-amine
CID 79230229
(3R)-3-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzofuran
CID 102429036
2-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2-ethylbutan-1-ol
CID 79220406
3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-2-methylpropane-1,2-diol
CID 79226361
5-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-4,4-dimethylpentan-1-ol
CID 106147124
4-(2,3-dihydro-1-benzofuran-3-yl)-N-ethylbutan-1-amine
CID 79229528
N-[[3-(2,3-dihydro-1-benzofuran-3-ylmethyl)oxolan-3-yl]methyl]propan-1-amine
CID 79229598
1-(2,3-dihydro-1-benzofuran-3-yl)-2-phenylbutan-2-amine
CID 79219919
N-tert-butyl-4-(2,3-dihydro-1-benzofuran-3-yl)butan-1-amine
CID 79229690

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine (CID 79229269) is 3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine is CCCNCC(C)(C)CC1COc2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine?
The InChIKey is MRZJVZYQTSBBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-9-17-12-16(2,3)10-13-11-18-15-8-6-5-7-14(13)15/h5-8,13,17H,4,9-12H2,1-3H3.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine?
3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine has a molecular weight of 247.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine is sourced from PubChem (CID 79229269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).