N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine

C23H30Cl2N2O2 — CID 51628137

IUPACN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCOc1cc(CNC[C@@H]2CCCN2CC)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H30Cl2N2O2/c1-3-27-11-5-6-20(27)15-26-14-18-12-21(25)23(22(13-18)28-4-2)29-16-17-7-9-19(24)10-8-17/h7-10,12-13,20,26H,3-6,11,14-16H2,1-2H3/t20-/m0/s1
InChIKeyLFCZDNUTPJLAEY-FQEVSTJZSA-N
MW437.41 g/mol
LogP5.55
Rot. Bonds10

About N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine (PubChem CID 51628137) has the molecular formula C23H30Cl2N2O2 and a molecular weight of 437.41 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
PubChem CID51628137
Molecular FormulaC23H30Cl2N2O2
Molecular Weight437.41 g/mol
Exact Mass436.17
IUPAC NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCOc1cc(CNC[C@@H]2CCCN2CC)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H30Cl2N2O2/c1-3-27-11-5-6-20(27)15-26-14-18-12-21(25)23(22(13-18)28-4-2)29-16-17-7-9-19(24)10-8-17/h7-10,12-13,20,26H,3-6,11,14-16H2,1-2H3/t20-/m0/s1
InChIKeyLFCZDNUTPJLAEY-FQEVSTJZSA-N
XLogP5.55
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213798
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215911
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215935
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215987
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628474
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628472
N-[(3,4-diethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628283
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17215964
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628263
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride
CID 17289730
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17213717
N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986945

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine (CID 51628137) is N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine is CCOc1cc(CNC[C@@H]2CCCN2CC)cc(Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
The InChIKey is LFCZDNUTPJLAEY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30Cl2N2O2/c1-3-27-11-5-6-20(27)15-26-14-18-12-21(25)23(22(13-18)28-4-2)29-16-17-7-9-19(24)10-8-17/h7-10,12-13,20,26H,3-6,11,14-16H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine has a molecular weight of 437.41 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 51628137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).