N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine

C18H19NO2 — CID 115418161

IUPACN-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine
SMILESCC1CCC(Nc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C18H19NO2/c1-12-6-8-16(15-5-3-2-4-14(12)15)19-13-7-9-17-18(10-13)21-11-20-17/h2-5,7,9-10,12,16,19H,6,8,11H2,1H3
InChIKeyLKMFOEPOPPXXSR-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.47
Rot. Bonds2

About N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine

N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine (PubChem CID 115418161) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine
PubChem CID115418161
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC NameN-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine
SMILESCC1CCC(Nc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C18H19NO2/c1-12-6-8-16(15-5-3-2-4-14(12)15)19-13-7-9-17-18(10-13)21-11-20-17/h2-5,7,9-10,12,16,19H,6,8,11H2,1H3
InChIKeyLKMFOEPOPPXXSR-UHFFFAOYSA-N
XLogP4.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115418118
4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride
CID 142665666
trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol
CID 102730964
1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline
CID 110737850
(1R,3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 69206313
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 79218652
N-[(2-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79884045
N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-amine
CID 107648886
2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 127347117
(3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione
CID 7456103
1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 27516454
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine?
The IUPAC name of N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine (CID 115418161) is N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine is CC1CCC(Nc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine?
The InChIKey is LKMFOEPOPPXXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-12-6-8-16(15-5-3-2-4-14(12)15)19-13-7-9-17-18(10-13)21-11-20-17/h2-5,7,9-10,12,16,19H,6,8,11H2,1H3.
What are the key properties of N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine?
N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine has a molecular weight of 281.36 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 115418161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).