N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

C21H27ClN2O — CID 17215964

IUPACN-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCN1CCCC1CNCc1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H27ClN2O/c1-2-24-12-6-9-19(24)15-23-14-18-10-11-21(20(22)13-18)25-16-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19,23H,2,6,9,12,14-16H2,1H3
InChIKeyQWOQKYZKQAGNLK-UHFFFAOYSA-N
MW358.91 g/mol
LogP4.49
Rot. Bonds8

About N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (PubChem CID 17215964) has the molecular formula C21H27ClN2O and a molecular weight of 358.91 g/mol. Its IUPAC name is N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
PubChem CID17215964
Molecular FormulaC21H27ClN2O
Molecular Weight358.91 g/mol
Exact Mass358.18
IUPAC NameN-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCN1CCCC1CNCc1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H27ClN2O/c1-2-24-12-6-9-19(24)15-23-14-18-10-11-21(20(22)13-18)25-16-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19,23H,2,6,9,12,14-16H2,1H3
InChIKeyQWOQKYZKQAGNLK-UHFFFAOYSA-N
XLogP4.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215935
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628472
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628474
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66537119
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
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628137
N-[(3,4-diethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628283
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 979882
1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 51628103
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215913
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215911

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (CID 17215964) is N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is CCN1CCCC1CNCc1ccc(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The InChIKey is QWOQKYZKQAGNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O/c1-2-24-12-6-9-19(24)15-23-14-18-10-11-21(20(22)13-18)25-16-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19,23H,2,6,9,12,14-16H2,1H3.
What are the key properties of N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine has a molecular weight of 358.91 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 17215964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).