N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine

C24H31NO4 — CID 39378245

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine
SMILESCOc1ccc([C@@]2(CCNCc3ccc4c(c3)OCO4)CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H31NO4/c1-23(2)16-24(11-13-29-23,19-5-7-20(26-3)8-6-19)10-12-25-15-18-4-9-21-22(14-18)28-17-27-21/h4-9,14,25H,10-13,15-17H2,1-3H3/t24-/m0/s1
InChIKeyPMHNCLPUURWNGN-DEOSSOPVSA-N
MW397.52 g/mol
LogP4.43
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine (PubChem CID 39378245) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine
PubChem CID39378245
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine
SMILESCOc1ccc([C@@]2(CCNCc3ccc4c(c3)OCO4)CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H31NO4/c1-23(2)16-24(11-13-29-23,19-5-7-20(26-3)8-6-19)10-12-25-15-18-4-9-21-22(14-18)28-17-27-21/h4-9,14,25H,10-13,15-17H2,1-3H3/t24-/m0/s1
InChIKeyPMHNCLPUURWNGN-DEOSSOPVSA-N
XLogP4.43
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine
CID 41076145
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
4-(4-methoxyphenyl)-2,2-dimethyl-4-propyloxane
CID 123921780
4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol
CID 3105290
(4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol
CID 753773
2-[[2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
CID 7078865
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethanamine
CID 7369228
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772
1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 30609570

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine (CID 39378245) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine is COc1ccc([C@@]2(CCNCc3ccc4c(c3)OCO4)CCOC(C)(C)C2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine?
The InChIKey is PMHNCLPUURWNGN-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H31NO4/c1-23(2)16-24(11-13-29-23,19-5-7-20(26-3)8-6-19)10-12-25-15-18-4-9-21-22(14-18)28-17-27-21/h4-9,14,25H,10-13,15-17H2,1-3H3/t24-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine has a molecular weight of 397.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine is sourced from PubChem (CID 39378245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).