N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine

C12H17NO — CID 51885405

IUPACN-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
SMILESCCCNC[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C12H17NO/c1-2-7-13-9-11-8-10-5-3-4-6-12(10)14-11/h3-6,11,13H,2,7-9H2,1H3/t11-/m0/s1
InChIKeyQWKVGBXXBFHXEK-NSHDSACASA-N
MW191.27 g/mol
LogP1.99
Rot. Bonds4

About N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine

N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine (PubChem CID 51885405) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
PubChem CID51885405
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC NameN-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
SMILESCCCNC[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C12H17NO/c1-2-7-13-9-11-8-10-5-3-4-6-12(10)14-11/h3-6,11,13H,2,7-9H2,1H3/t11-/m0/s1
InChIKeyQWKVGBXXBFHXEK-NSHDSACASA-N
XLogP1.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.99
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

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)nonan-1-amine
CID 63492046
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-iodoethanamine
CID 114505487
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N',N'-diethylethane-1,2-diamine
CID 54895983
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pent-3-yn-1-amine
CID 104806388
N-[[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperidin-4-yl]methyl]propan-1-amine
CID 66364759
1-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butan-2-ol
CID 61004261
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 66393927
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-N-methylpropanamide
CID 62325690
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethylbutan-1-amine
CID 66365130
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905615
2-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylpentan-1-amine
CID 106286562
N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide
CID 106336807

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine (CID 51885405) is N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine is CCCNC[C@@H]1Cc2ccccc2O1.
What is the InChIKey of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine?
The InChIKey is QWKVGBXXBFHXEK-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO/c1-2-7-13-9-11-8-10-5-3-4-6-12(10)14-11/h3-6,11,13H,2,7-9H2,1H3/t11-/m0/s1.
What are the key properties of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine?
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine has a molecular weight of 191.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 51885405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).