N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine

C17H19NO3 — CID 2249781

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO3/c1-19-15-5-2-13(3-6-15)8-9-18-11-14-4-7-16-17(10-14)21-12-20-16/h2-7,10,18H,8-9,11-12H2,1H3
InChIKeyMNGRPFMUVPRVMJ-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.76
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine (PubChem CID 2249781) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
PubChem CID2249781
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO3/c1-19-15-5-2-13(3-6-15)8-9-18-11-14-4-7-16-17(10-14)21-12-20-16/h2-7,10,18H,8-9,11-12H2,1H3
InChIKeyMNGRPFMUVPRVMJ-UHFFFAOYSA-N
XLogP2.76
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109022582
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918781
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine
CID 39378245
1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 30609570
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 3116419
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine
CID 112722432
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
CID 17367665

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine (CID 2249781) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine is COc1ccc(CCNCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine?
The InChIKey is MNGRPFMUVPRVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-19-15-5-2-13(3-6-15)8-9-18-11-14-4-7-16-17(10-14)21-12-20-16/h2-7,10,18H,8-9,11-12H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine has a molecular weight of 285.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 2249781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).