N-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C18H25NO2 — CID 134956401

IUPACN-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESC=CC[C@H](Nc1ccc2c(c1)OCCO2)C1CCCCC1
InChIInChI=1S/C18H25NO2/c1-2-6-16(14-7-4-3-5-8-14)19-15-9-10-17-18(13-15)21-12-11-20-17/h2,9-10,13-14,16,19H,1,3-8,11-12H2/t16-/m0/s1
InChIKeyQFEXPUYLZXZSKP-INIZCTEOSA-N
MW287.40 g/mol
LogP4.39
Rot. Bonds5

About N-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 134956401) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID134956401
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC NameN-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESC=CC[C@H](Nc1ccc2c(c1)OCCO2)C1CCCCC1
InChIInChI=1S/C18H25NO2/c1-2-6-16(14-7-4-3-5-8-14)19-15-9-10-17-18(13-15)21-12-11-20-17/h2,9-10,13-14,16,19H,1,3-8,11-12H2/t16-/m0/s1
InChIKeyQFEXPUYLZXZSKP-INIZCTEOSA-N
XLogP4.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyclopropylpropan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115903256
N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43173317
N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107906314
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198
N-(2-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193591
N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 65087519
1-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,4-dicarboxamide
CID 109048581
cyclooctyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 65018205
N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 62587740
(1S)-N-benzyl-1-cyclohexylbut-3-en-1-amine
CID 10922765

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 134956401) is N-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine is C=CC[C@H](Nc1ccc2c(c1)OCCO2)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is QFEXPUYLZXZSKP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-6-16(14-7-4-3-5-8-14)19-15-9-10-17-18(13-15)21-12-11-20-17/h2,9-10,13-14,16,19H,1,3-8,11-12H2/t16-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 287.40 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 134956401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).