3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline

C16H17NO2 — CID 116925789

IUPAC3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline
SMILESCc1cc2c(cc1Cc1cccc(N)c1)OCCO2
InChIInChI=1S/C16H17NO2/c1-11-7-15-16(19-6-5-18-15)10-13(11)8-12-3-2-4-14(17)9-12/h2-4,7,9-10H,5-6,8,17H2,1H3
InChIKeyRXHGAWBXKBESKC-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.94
Rot. Bonds2

About 3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline

3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline (PubChem CID 116925789) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline
PubChem CID116925789
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline
SMILESCc1cc2c(cc1Cc1cccc(N)c1)OCCO2
InChIInChI=1S/C16H17NO2/c1-11-7-15-16(19-6-5-18-15)10-13(11)8-12-3-2-4-14(17)9-12/h2-4,7,9-10H,5-6,8,17H2,1H3
InChIKeyRXHGAWBXKBESKC-UHFFFAOYSA-N
XLogP2.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline
CID 116926122
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl)aniline
CID 65346593
4-benzyl-3-methylaniline
CID 12846586
7-[(2,3-dimethylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43259900
6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 82470956
4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline
CID 130251815
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline
CID 79130806
(3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone
CID 116917269
N-benzyl-N-ethyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110770157
3-[[3,5-dimethyl-2-(2-morpholin-4-ylethoxy)phenyl]methyl]aniline
CID 156846731
3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)benzene-1,3-diamine
CID 117040945
6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 116926663

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline?
The IUPAC name of 3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline (CID 116925789) is 3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline.
What is the SMILES notation for 3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline?
The canonical SMILES for 3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline is Cc1cc2c(cc1Cc1cccc(N)c1)OCCO2.
What is the InChIKey of 3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline?
The InChIKey is RXHGAWBXKBESKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11-7-15-16(19-6-5-18-15)10-13(11)8-12-3-2-4-14(17)9-12/h2-4,7,9-10H,5-6,8,17H2,1H3.
What are the key properties of 3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline?
3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline has a molecular weight of 255.32 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]aniline is sourced from PubChem (CID 116925789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).