3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol

C16H17NO4 — CID 61320305

IUPAC3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol
SMILESOc1cccc(CNc2ccc3c(c2)OCCCO3)c1O
InChIInChI=1S/C16H17NO4/c18-13-4-1-3-11(16(13)19)10-17-12-5-6-14-15(9-12)21-8-2-7-20-14/h1,3-6,9,17-19H,2,7-8,10H2
InChIKeyUDZKZIUCKVZPOH-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.87
Rot. Bonds3

About 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol

3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol (PubChem CID 61320305) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol
PubChem CID61320305
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol
SMILESOc1cccc(CNc2ccc3c(c2)OCCCO3)c1O
InChIInChI=1S/C16H17NO4/c18-13-4-1-3-11(16(13)19)10-17-12-5-6-14-15(9-12)21-8-2-7-20-14/h1,3-6,9,17-19H,2,7-8,10H2
InChIKeyUDZKZIUCKVZPOH-UHFFFAOYSA-N
XLogP2.87
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol
CID 61319273
N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115695848
N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 114841313
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid
CID 103232395
N-[(2-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79884045
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-(2,3-dihydro-1H-indol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 80648500
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline
CID 43583469
N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43823690
2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
CID 61391014
5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid
CID 103232399

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol (CID 61320305) is 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol is Oc1cccc(CNc2ccc3c(c2)OCCCO3)c1O.
What is the InChIKey of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol?
The InChIKey is UDZKZIUCKVZPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-13-4-1-3-11(16(13)19)10-17-12-5-6-14-15(9-12)21-8-2-7-20-14/h1,3-6,9,17-19H,2,7-8,10H2.
What are the key properties of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol?
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol has a molecular weight of 287.31 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 61320305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).