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

C19H23ClN2O3 — CID 7579610

IUPACN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCOc1cc(CNC[C@@H]2CCCO2)ccc1OCc1ccc(Cl)nc1
InChIInChI=1S/C19H23ClN2O3/c1-23-18-9-14(10-21-12-16-3-2-8-24-16)4-6-17(18)25-13-15-5-7-19(20)22-11-15/h4-7,9,11,16,21H,2-3,8,10,12-13H2,1H3/t16-/m0/s1
InChIKeyDLUUWTKMGYQGRU-INIZCTEOSA-N
MW362.86 g/mol
LogP3.59
Rot. Bonds8

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

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine (PubChem CID 7579610) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
PubChem CID7579610
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCOc1cc(CNC[C@@H]2CCCO2)ccc1OCc1ccc(Cl)nc1
InChIInChI=1S/C19H23ClN2O3/c1-23-18-9-14(10-21-12-16-3-2-8-24-16)4-6-17(18)25-13-15-5-7-19(20)22-11-15/h4-7,9,11,16,21H,2-3,8,10,12-13H2,1H3/t16-/m0/s1
InChIKeyDLUUWTKMGYQGRU-INIZCTEOSA-N
XLogP3.59
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.59
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-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 17055819
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-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51992842
N-[(3,4-dimethoxyphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 43403643
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 54847965
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 834225
N-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine
CID 115683652
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 979882
1-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)methanimine
CID 3607678
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7458340
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51992922

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine (CID 7579610) is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine is COc1cc(CNC[C@@H]2CCCO2)ccc1OCc1ccc(Cl)nc1.
What is the InChIKey of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The InChIKey is DLUUWTKMGYQGRU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-23-18-9-14(10-21-12-16-3-2-8-24-16)4-6-17(18)25-13-15-5-7-19(20)22-11-15/h4-7,9,11,16,21H,2-3,8,10,12-13H2,1H3/t16-/m0/s1.
What are the key properties of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine has a molecular weight of 362.86 g/mol, XLogP of 3.59, 8 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-[(2S)-oxolan-2-yl]methanamine is sourced from PubChem (CID 7579610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).