(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine

C17H23N3O2 — CID 97096373

IUPAC(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine
SMILESCC[C@H](NCCCn1ccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H23N3O2/c1-2-15(19-6-3-8-20-9-7-18-13-20)14-4-5-16-17(12-14)22-11-10-21-16/h4-5,7,9,12-13,15,19H,2-3,6,8,10-11H2,1H3/t15-/m0/s1
InChIKeyUFLCOPGXMSXBFM-HNNXBMFYSA-N
MW301.39 g/mol
LogP2.79
Rot. Bonds7

About (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine (PubChem CID 97096373) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine
PubChem CID97096373
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine
SMILESCC[C@H](NCCCn1ccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H23N3O2/c1-2-15(19-6-3-8-20-9-7-18-13-20)14-4-5-16-17(12-14)22-11-10-21-16/h4-5,7,9,12-13,15,19H,2-3,6,8,10-11H2,1H3/t15-/m0/s1
InChIKeyUFLCOPGXMSXBFM-HNNXBMFYSA-N
XLogP2.79
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-N-(3-imidazol-1-ylpropyl)propan-1-amine
CID 114871153
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol
CID 71135700
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine
CID 16641652
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-pyrazol-1-ylpropyl)propan-1-amine
CID 115708619
1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)pentan-1-amine
CID 43126715
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 17065336
3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one
CID 166198304
N-(3-imidazol-1-ylpropyl)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 82461492
1-[1-(2-imidazol-1-ylethyl)pyrrol-3-yl]-N-propylpropan-1-amine
CID 79104998
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
CID 51131289
5-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]methyl]-N-ethyl-N-methylpyridin-2-amine
CID 124731296

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine?
The IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine (CID 97096373) is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine?
The canonical SMILES for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine is CC[C@H](NCCCn1ccnc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine?
The InChIKey is UFLCOPGXMSXBFM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-2-15(19-6-3-8-20-9-7-18-13-20)14-4-5-16-17(12-14)22-11-10-21-16/h4-5,7,9,12-13,15,19H,2-3,6,8,10-11H2,1H3/t15-/m0/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine?
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine has a molecular weight of 301.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine is sourced from PubChem (CID 97096373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).