N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine

C23H37NO3 — CID 7091291

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine
SMILESCC[C@]1(C)C[C@](CCNCc2ccc3c(c2)OCO3)(CCC(C)C)CCO1
InChIInChI=1S/C23H37NO3/c1-5-22(4)16-23(11-13-27-22,9-8-18(2)3)10-12-24-15-19-6-7-20-21(14-19)26-17-25-20/h6-7,14,18,24H,5,8-13,15-17H2,1-4H3/t22-,23+/m1/s1
InChIKeyAPCKQTTXNMXHEO-PKTZIBPZSA-N
MW375.55 g/mol
LogP5.30
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine (PubChem CID 7091291) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine
PubChem CID7091291
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine
SMILESCC[C@]1(C)C[C@](CCNCc2ccc3c(c2)OCO3)(CCC(C)C)CCO1
InChIInChI=1S/C23H37NO3/c1-5-22(4)16-23(11-13-27-22,9-8-18(2)3)10-12-24-15-19-6-7-20-21(14-19)26-17-25-20/h6-7,14,18,24H,5,8-13,15-17H2,1-4H3/t22-,23+/m1/s1
InChIKeyAPCKQTTXNMXHEO-PKTZIBPZSA-N
XLogP5.30
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.55
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 7091208
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine
CID 39378245
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
(4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol
CID 753773
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine
CID 41076145
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine
CID 43202757
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine
CID 113490391
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
1-(1,3-benzodioxol-5-yl)-N-[(3-ethyloxetan-3-yl)methyl]methanamine
CID 71853567
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylpentan-3-ol
CID 111468038

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine (CID 7091291) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine is CC[C@]1(C)C[C@](CCNCc2ccc3c(c2)OCO3)(CCC(C)C)CCO1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine?
The InChIKey is APCKQTTXNMXHEO-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H37NO3/c1-5-22(4)16-23(11-13-27-22,9-8-18(2)3)10-12-24-15-19-6-7-20-21(14-19)26-17-25-20/h6-7,14,18,24H,5,8-13,15-17H2,1-4H3/t22-,23+/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine has a molecular weight of 375.55 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine is sourced from PubChem (CID 7091291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).