1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol

C16H22ClNO3 — CID 107408304

IUPAC1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(Cc2cc(Cl)cc3c2OCOC3)CC1
InChIInChI=1S/C16H22ClNO3/c1-16(19)3-2-5-18(6-4-16)9-12-7-14(17)8-13-10-20-11-21-15(12)13/h7-8,19H,2-6,9-11H2,1H3
InChIKeyMHBVTMCEBHZMLP-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.94
Rot. Bonds2

About 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol

1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol (PubChem CID 107408304) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol
PubChem CID107408304
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(Cc2cc(Cl)cc3c2OCOC3)CC1
InChIInChI=1S/C16H22ClNO3/c1-16(19)3-2-5-18(6-4-16)9-12-7-14(17)8-13-10-20-11-21-15(12)13/h7-8,19H,2-6,9-11H2,1H3
InChIKeyMHBVTMCEBHZMLP-UHFFFAOYSA-N
XLogP2.94
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide
CID 86912375
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropan-1-ol
CID 117354002
1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 61206461
(4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 124838924
1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone
CID 8591474
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107408211
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 37459118
(2R)-2-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 31689095
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine
CID 47006660
1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 63249921
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,6-dichlorophenyl)sulfonylpiperazine
CID 32722422

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol (CID 107408304) is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol is CC1(O)CCCN(Cc2cc(Cl)cc3c2OCOC3)CC1.
What is the InChIKey of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol?
The InChIKey is MHBVTMCEBHZMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(19)3-2-5-18(6-4-16)9-12-7-14(17)8-13-10-20-11-21-15(12)13/h7-8,19H,2-6,9-11H2,1H3.
What are the key properties of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol?
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol has a molecular weight of 311.81 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107408304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).