N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine

C21H28ClN3O2 — CID 979882

IUPACN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCN1CCC[C@@H]1CNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1
InChIInChI=1S/C21H28ClN3O2/c1-3-25-10-4-5-18(25)14-23-12-16-6-8-19(20(11-16)26-2)27-15-17-7-9-21(22)24-13-17/h6-9,11,13,18,23H,3-5,10,12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyDHNBZPCXCRPQPE-GOSISDBHSA-N
MW389.93 g/mol
LogP3.90
Rot. Bonds9

About N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine (PubChem CID 979882) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
PubChem CID979882
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCN1CCC[C@@H]1CNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1
InChIInChI=1S/C21H28ClN3O2/c1-3-25-10-4-5-18(25)14-23-12-16-6-8-19(20(11-16)26-2)27-15-17-7-9-21(22)24-13-17/h6-9,11,13,18,23H,3-5,10,12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyDHNBZPCXCRPQPE-GOSISDBHSA-N
XLogP3.90
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628263
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(3-methoxy-4-propoxyphenyl)methyl]methanamine
CID 29241785
1-(1-ethylpyrrolidin-2-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 17213676
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 51627790
1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride
CID 17213871
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-[(2S)-oxolan-2-yl]methanamine
CID 7579610
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17215964
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-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215911
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66537119

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine (CID 979882) is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine is CCN1CCC[C@@H]1CNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1.
What is the InChIKey of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
The InChIKey is DHNBZPCXCRPQPE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-3-25-10-4-5-18(25)14-23-12-16-6-8-19(20(11-16)26-2)27-15-17-7-9-21(22)24-13-17/h6-9,11,13,18,23H,3-5,10,12,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine has a molecular weight of 389.93 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 979882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).