N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine

C16H16BrNO4 — CID 1378416

IUPACN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCOc1cc(OC)c(CNc2ccc3c(c2)OCO3)cc1Br
InChIInChI=1S/C16H16BrNO4/c1-19-14-7-15(20-2)12(17)5-10(14)8-18-11-3-4-13-16(6-11)22-9-21-13/h3-7,18H,8-9H2,1-2H3
InChIKeyXMRQQNSIGGWIKP-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.81
Rot. Bonds5

About N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine

N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 1378416) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID1378416
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC NameN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCOc1cc(OC)c(CNc2ccc3c(c2)OCO3)cc1Br
InChIInChI=1S/C16H16BrNO4/c1-19-14-7-15(20-2)12(17)5-10(14)8-18-11-3-4-13-16(6-11)22-9-21-13/h3-7,18H,8-9H2,1-2H3
InChIKeyXMRQQNSIGGWIKP-UHFFFAOYSA-N
XLogP3.81
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine
CID 66544872
4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid
CID 17367909
N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 66161040
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)aniline
CID 3424882
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66543626
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline
CID 720553
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66541854
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66539811
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979677
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 115742828
2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543477
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine (CID 1378416) is N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine is COc1cc(OC)c(CNc2ccc3c(c2)OCO3)cc1Br.
What is the InChIKey of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is XMRQQNSIGGWIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-19-14-7-15(20-2)12(17)5-10(14)8-18-11-3-4-13-16(6-11)22-9-21-13/h3-7,18H,8-9H2,1-2H3.
What are the key properties of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 366.21 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 1378416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).