[1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol

C14H28N2O3 — CID 170052353

IUPAC[1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol
SMILESCCN(C(C)CC1CCC2OCOC2C1)C(O)NC
InChIInChI=1S/C14H28N2O3/c1-4-16(14(17)15-3)10(2)7-11-5-6-12-13(8-11)19-9-18-12/h10-15,17H,4-9H2,1-3H3
InChIKeyXOBPZYQQTFHSQT-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.12
Rot. Bonds6

About [1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol

[1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol (PubChem CID 170052353) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is [1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol.

Molecular Properties

Compound Name[1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol
PubChem CID170052353
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name[1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol
SMILESCCN(C(C)CC1CCC2OCOC2C1)C(O)NC
InChIInChI=1S/C14H28N2O3/c1-4-16(14(17)15-3)10(2)7-11-5-6-12-13(8-11)19-9-18-12/h10-15,17H,4-9H2,1-3H3
InChIKeyXOBPZYQQTFHSQT-UHFFFAOYSA-N
XLogP1.12
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine
CID 167488948
(E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide
CID 140688186
1-[4-(2-hydroxypropyl)cyclohexyl]propan-2-ol
CID 19387430
N-(1-cyclopropylpropan-2-yl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 113490124
1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684958
2-[2-[ethyl(propan-2-yl)amino]propyl]cyclopropan-1-amine
CID 123266191
1-cyclopropyl-N,3-dimethylbutan-2-amine
CID 64903822
1-(3-fluorocyclohexyl)-N-methylpropan-2-amine
CID 84732027
3-[(1-cyclopropylpropan-2-ylamino)methyl]cyclopentan-1-ol
CID 103271439
5-[cyclopropylmethyl(ethyl)amino]-2-[1-(methylamino)ethyl]phenol
CID 79603652
1-(methylamino)-1-[3-(2-methylbutyl)cyclopentyl]butan-2-one
CID 167006134
1-(2,3-dimethylbutyl)-3-ethylcyclopentane
CID 123993465

Frequently Asked Questions

What is the IUPAC name of [1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol?
The IUPAC name of [1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol (CID 170052353) is [1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol.
What is the SMILES notation for [1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol?
The canonical SMILES for [1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol is CCN(C(C)CC1CCC2OCOC2C1)C(O)NC.
What is the InChIKey of [1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol?
The InChIKey is XOBPZYQQTFHSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-16(14(17)15-3)10(2)7-11-5-6-12-13(8-11)19-9-18-12/h10-15,17H,4-9H2,1-3H3.
What are the key properties of [1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol?
[1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol has a molecular weight of 272.39 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol is sourced from PubChem (CID 170052353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).