N-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine

C20H25NO3 — CID 42562016

IUPACN-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(OC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C20H25NO3/c1-20(2,3)21-12-15-8-10-16(11-9-15)22-13-17-14-23-18-6-4-5-7-19(18)24-17/h4-11,17,21H,12-14H2,1-3H3/t17-/m0/s1
InChIKeyRGFREYQVSMKBTR-KRWDZBQOSA-N
MW327.42 g/mol
LogP3.79
Rot. Bonds5

About N-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine

N-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 42562016) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is N-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine
PubChem CID42562016
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC NameN-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(OC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C20H25NO3/c1-20(2,3)21-12-15-8-10-16(11-9-15)22-13-17-14-23-18-6-4-5-7-19(18)24-17/h4-11,17,21H,12-14H2,1-3H3/t17-/m0/s1
InChIKeyRGFREYQVSMKBTR-KRWDZBQOSA-N
XLogP3.79
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine with MolForge

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Related Compounds

3-[(3-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 46849851
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)phenyl]methanol
CID 10760615
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile
CID 43182118
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8749780
1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine
CID 91314133
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyridine-3-carboxylic acid
CID 63850335
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 38211752

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine (CID 42562016) is N-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(OC[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of N-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is RGFREYQVSMKBTR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25NO3/c1-20(2,3)21-12-15-8-10-16(11-9-15)22-13-17-14-23-18-6-4-5-7-19(18)24-17/h4-11,17,21H,12-14H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine?
N-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 327.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 42562016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).