(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine

C17H27NO2 — CID 125480047

IUPAC(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine
SMILESCC(C)CCC[C@@H](C)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H27NO2/c1-13(2)7-6-8-14(3)18-11-15-12-19-16-9-4-5-10-17(16)20-15/h4-5,9-10,13-15,18H,6-8,11-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyWXVPCPIDLPWJSY-CABCVRRESA-N
MW277.41 g/mol
LogP3.63
Rot. Bonds7

About (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine

(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine (PubChem CID 125480047) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine.

Molecular Properties

Compound Name(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine
PubChem CID125480047
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine
SMILESCC(C)CCC[C@@H](C)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H27NO2/c1-13(2)7-6-8-14(3)18-11-15-12-19-16-9-4-5-10-17(16)20-15/h4-5,9-10,13-15,18H,6-8,11-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyWXVPCPIDLPWJSY-CABCVRRESA-N
XLogP3.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)nonan-2-amine
CID 43130020
(1R)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylethanamine
CID 155091223
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111270730
1-cyclohexyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)ethanamine
CID 43769170
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol
CID 43204652
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)hexan-2-amine
CID 54895979
ethane;(3S)-3-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 91396275
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine
CID 83960709
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-pyridin-3-ylethanamine
CID 43204657
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1,3-thiazol-2-yl)ethanamine
CID 64988585
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine?
The IUPAC name of (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine (CID 125480047) is (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine.
What is the SMILES notation for (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine?
The canonical SMILES for (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine is CC(C)CCC[C@@H](C)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine?
The InChIKey is WXVPCPIDLPWJSY-CABCVRRESA-N. The full InChI is InChI=1S/C17H27NO2/c1-13(2)7-6-8-14(3)18-11-15-12-19-16-9-4-5-10-17(16)20-15/h4-5,9-10,13-15,18H,6-8,11-12H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine?
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine has a molecular weight of 277.41 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine is sourced from PubChem (CID 125480047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).