4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid

C16H21NO4 — CID 120509927

IUPAC4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cccc3c2OCCO3)CC1
InChIInChI=1S/C16H21NO4/c18-16(19)11-4-6-13(7-5-11)17-10-12-2-1-3-14-15(12)21-9-8-20-14/h1-3,11,13,17H,4-10H2,(H,18,19)
InChIKeyYECKCQHYXAOSGY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.19
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid

4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid (PubChem CID 120509927) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid
PubChem CID120509927
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cccc3c2OCCO3)CC1
InChIInChI=1S/C16H21NO4/c18-16(19)11-4-6-13(7-5-11)17-10-12-2-1-3-14-15(12)21-9-8-20-14/h1-3,11,13,17H,4-10H2,(H,18,19)
InChIKeyYECKCQHYXAOSGY-UHFFFAOYSA-N
XLogP2.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol
CID 43583461
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine
CID 56795837
4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 114489051
[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclopentyl]methanol
CID 103700403
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine
CID 63923303
cyclopropyl-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-ethylpiperidin-1-yl]methanone
CID 97026978
4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509713
4-[(2-cyclobutyloxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122031371
N-[4-(aminomethyl)cyclohexyl]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)acetamide
CID 154577785
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid
CID 103243100

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid (CID 120509927) is 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2cccc3c2OCCO3)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is YECKCQHYXAOSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-16(19)11-4-6-13(7-5-11)17-10-12-2-1-3-14-15(12)21-9-8-20-14/h1-3,11,13,17H,4-10H2,(H,18,19).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid?
4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).