N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine

C21H25Cl2NO3 — CID 51992842

IUPACN-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCCOc1cc(CNC[C@@H]2CCCO2)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H25Cl2NO3/c1-2-25-21-11-15(12-24-13-17-4-3-9-26-17)6-8-20(21)27-14-16-5-7-18(22)19(23)10-16/h5-8,10-11,17,24H,2-4,9,12-14H2,1H3/t17-/m0/s1
InChIKeyMMVLBIFZXYSRMW-KRWDZBQOSA-N
MW410.34 g/mol
LogP5.24
Rot. Bonds9

About N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine

N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine (PubChem CID 51992842) has the molecular formula C21H25Cl2NO3 and a molecular weight of 410.34 g/mol. Its IUPAC name is N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
PubChem CID51992842
Molecular FormulaC21H25Cl2NO3
Molecular Weight410.34 g/mol
Exact Mass409.12
IUPAC NameN-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCCOc1cc(CNC[C@@H]2CCCO2)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H25Cl2NO3/c1-2-25-21-11-15(12-24-13-17-4-3-9-26-17)6-8-20(21)27-14-16-5-7-18(22)19(23)10-16/h5-8,10-11,17,24H,2-4,9,12-14H2,1H3/t17-/m0/s1
InChIKeyMMVLBIFZXYSRMW-KRWDZBQOSA-N
XLogP5.24
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine 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-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51992922
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 17055819
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
N-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51990884
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 17055447
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7579610
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4717413
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29223884
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29223887
N-tert-butyl-2-[2-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17290299
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 63195312
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 66531178

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The IUPAC name of N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine (CID 51992842) is N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine is CCOc1cc(CNC[C@@H]2CCCO2)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The InChIKey is MMVLBIFZXYSRMW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25Cl2NO3/c1-2-25-21-11-15(12-24-13-17-4-3-9-26-17)6-8-20(21)27-14-16-5-7-18(22)19(23)10-16/h5-8,10-11,17,24H,2-4,9,12-14H2,1H3/t17-/m0/s1.
What are the key properties of N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine has a molecular weight of 410.34 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine is sourced from PubChem (CID 51992842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).