5-bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline

C41H60BrN5O4 — CID 160661831

IUPAC5-bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline
SMILESC.C.CCOC(C)c1ccc(Br)cn1.CCOC(C)c1ccc(Cc2ccc(N3CCOCC3)cc2)cn1.Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H26N2O2.C10H14N2O.C9H12BrNO.2CH4/c1-3-24-16(2)20-9-6-18(15-21-20)14-17-4-7-19(8-5-17)22-10-12-23-13-11-22;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-3-12-7(2)9-5-4-8(10)6-11-9;;/h4-9,15-16H,3,10-14H2,1-2H3;1-4H,5-8,11H2;4-7H,3H2,1-2H3;2*1H4
InChIKeyRLTREXAVRGRLCS-UHFFFAOYSA-N
MW766.87 g/mol
LogP8.93
Rot. Bonds10

About 5-bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline

5-bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline (PubChem CID 160661831) has the molecular formula C41H60BrN5O4 and a molecular weight of 766.87 g/mol. Its IUPAC name is 5-bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline.

Molecular Properties

Compound Name5-bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline
PubChem CID160661831
Molecular FormulaC41H60BrN5O4
Molecular Weight766.87 g/mol
Exact Mass765.38
IUPAC Name5-bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline
SMILESC.C.CCOC(C)c1ccc(Br)cn1.CCOC(C)c1ccc(Cc2ccc(N3CCOCC3)cc2)cn1.Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H26N2O2.C10H14N2O.C9H12BrNO.2CH4/c1-3-24-16(2)20-9-6-18(15-21-20)14-17-4-7-19(8-5-17)22-10-12-23-13-11-22;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-3-12-7(2)9-5-4-8(10)6-11-9;;/h4-9,15-16H,3,10-14H2,1-2H3;1-4H,5-8,11H2;4-7H,3H2,1-2H3;2*1H4
InChIKeyRLTREXAVRGRLCS-UHFFFAOYSA-N
XLogP8.93
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.87
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(6-Bromo-3-pyridinyl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]morpholine;[2-(trifluoromethyl)phenyl]boronic acid
CID 157301791
5-Bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline
CID 158299041
N-[(5-bromopyridin-2-yl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromopyridin-2-yl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline
CID 159502512
4-[(6-Bromopyridin-3-yl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]pyridin-3-yl]methyl]morpholine
CID 159566147
5-Bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;3-(trifluoromethyl)aniline
CID 160131154
5-Bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline
CID 160668373
5-Bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;3-(trifluoromethyl)aniline
CID 161029008
4-(5'-(4-(3,7,11,14,17-Pentaoxa-5(2,6)-pyridina-1,9(1,4)-dibenzenacyclooctadecaphane-54-yl)phenyl)-[2,2'-bipyridin]-5-yl)aniline
CID 121494220
4-(5'-(3,7,11,14,17-Pentaoxa-5(2,6)-pyridina-1,9(1,4)-dibenzenacyclooctadecaphane-54-yl)-[2,2'-bipyridin]-5-yl)aniline
CID 121494224
2,6-Bis[5-[3-bromo-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine
CID 100962751
4-Benzhydryl-2-(5-bromo-2-pyridinyl)morpholine
CID 67033013
2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
CID 69263980

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline?
The IUPAC name of 5-bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline (CID 160661831) is 5-bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline.
What is the SMILES notation for 5-bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline?
The canonical SMILES for 5-bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline is C.C.CCOC(C)c1ccc(Br)cn1.CCOC(C)c1ccc(Cc2ccc(N3CCOCC3)cc2)cn1.Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 5-bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline?
The InChIKey is RLTREXAVRGRLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2.C10H14N2O.C9H12BrNO.2CH4/c1-3-24-16(2)20-9-6-18(15-21-20)14-17-4-7-19(8-5-17)22-10-12-23-13-11-22;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-3-12-7(2)9-5-4-8(10)6-11-9;;/h4-9,15-16H,3,10-14H2,1-2H3;1-4H,5-8,11H2;4-7H,3H2,1-2H3;2*1H4.
What are the key properties of 5-bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline?
5-bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline has a molecular weight of 766.87 g/mol, XLogP of 8.93, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-ethoxyethyl)pyridine;4-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]morpholine;methane;4-morpholin-4-ylaniline is sourced from PubChem (CID 160661831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).