2-(aminomethyl)-N-ethylaniline;8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;8-bromo-1,6-naphthyridine-2-carbaldehyde;dihydrochloride

C36H38Br2Cl2N8O2 — CID 161498672

IUPAC2-(aminomethyl)-N-ethylaniline;8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;8-bromo-1,6-naphthyridine-2-carbaldehyde;dihydrochloride
SMILESCCNc1ccccc1CN.CCNc1ccccc1CNC(=O)c1ccc2cncc(Br)c2n1.Cl.Cl.O=Cc1ccc2cncc(Br)c2n1
InChIInChI=1S/C18H17BrN4O.C9H5BrN2O.C9H14N2.2ClH/c1-2-21-15-6-4-3-5-12(15)10-22-18(24)16-8-7-13-9-20-11-14(19)17(13)23-16;10-8-4-11-3-6-1-2-7(5-13)12-9(6)8;1-2-11-9-6-4-3-5-8(9)7-10;;/h3-9,11,21H,2,10H2,1H3,(H,22,24);1-5H;3-6,11H,2,7,10H2,1H3;2*1H
InChIKeyKSWXAYHMSCFOIP-UHFFFAOYSA-N
MW845.47 g/mol
LogP8.38
Rot. Bonds9

About 2-(aminomethyl)-N-ethylaniline;8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;8-bromo-1,6-naphthyridine-2-carbaldehyde;dihydrochloride

2-(aminomethyl)-N-ethylaniline;8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;8-bromo-1,6-naphthyridine-2-carbaldehyde;dihydrochloride (PubChem CID 161498672) has the molecular formula C36H38Br2Cl2N8O2 and a molecular weight of 845.47 g/mol. Its IUPAC name is 2-(aminomethyl)-N-ethylaniline;8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;8-bromo-1,6-naphthyridine-2-carbaldehyde;dihydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-ethylaniline;8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;8-bromo-1,6-naphthyridine-2-carbaldehyde;dihydrochloride
PubChem CID161498672
Molecular FormulaC36H38Br2Cl2N8O2
Molecular Weight845.47 g/mol
Exact Mass842.09
IUPAC Name2-(aminomethyl)-N-ethylaniline;8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;8-bromo-1,6-naphthyridine-2-carbaldehyde;dihydrochloride
SMILESCCNc1ccccc1CN.CCNc1ccccc1CNC(=O)c1ccc2cncc(Br)c2n1.Cl.Cl.O=Cc1ccc2cncc(Br)c2n1
InChIInChI=1S/C18H17BrN4O.C9H5BrN2O.C9H14N2.2ClH/c1-2-21-15-6-4-3-5-12(15)10-22-18(24)16-8-7-13-9-20-11-14(19)17(13)23-16;10-8-4-11-3-6-1-2-7(5-13)12-9(6)8;1-2-11-9-6-4-3-5-8(9)7-10;;/h3-9,11,21H,2,10H2,1H3,(H,22,24);1-5H;3-6,11H,2,7,10H2,1H3;2*1H
InChIKeyKSWXAYHMSCFOIP-UHFFFAOYSA-N
XLogP8.38
TPSA147.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.47
LogP ≤ 58.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;[2-[[(8-bromo-1,6-naphthyridine-2-carbonyl)amino]methyl]phenyl]-ethylazanium;methane;chloride
CID 157149295
8-bromo-N-[(2-propan-2-yloxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide;8-methyl-N-[(2-propan-2-yloxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide
CID 159646716
8-bromo-N-(4,4-diethyl-2-oxopyrrolidin-3-yl)-1,6-naphthyridine-2-carboxamide
CID 167758389
5-(ethylamino)-N-[(2-fluorophenyl)methyl]pyridine-2-carboxamide
CID 104639989
N-[(2-propoxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide
CID 507350
5-(ethylamino)-N-[(2-ethylphenyl)methyl]pyrazine-2-carboxamide
CID 107375903
8-bromo-N-[(1R,2R)-2-[(2,6-dimethylbenzoyl)amino]cyclohexyl]-1,6-naphthyridine-2-carboxamide
CID 167896791
8-bromo-N-(2,2-dimethylcyclopentyl)-1,6-naphthyridine-2-carboxamide
CID 167795548
N-[(2-chlorophenyl)methyl]-3-(ethylamino)pyridine-4-carboxamide
CID 105067967
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(ethylamino)benzamide
CID 106049267
N-[(2-chlorophenyl)methyl]-8-hydroxyquinoline-2-carboxamide
CID 46364203
8-(2-chlorophenyl)-N-(pyridin-4-ylmethyl)-1,6-naphthyridine-2-carboxamide
CID 90178363

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-ethylaniline;8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;8-bromo-1,6-naphthyridine-2-carbaldehyde;dihydrochloride?
The IUPAC name of 2-(aminomethyl)-N-ethylaniline;8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;8-bromo-1,6-naphthyridine-2-carbaldehyde;dihydrochloride (CID 161498672) is 2-(aminomethyl)-N-ethylaniline;8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;8-bromo-1,6-naphthyridine-2-carbaldehyde;dihydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-ethylaniline;8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;8-bromo-1,6-naphthyridine-2-carbaldehyde;dihydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-ethylaniline;8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;8-bromo-1,6-naphthyridine-2-carbaldehyde;dihydrochloride is CCNc1ccccc1CN.CCNc1ccccc1CNC(=O)c1ccc2cncc(Br)c2n1.Cl.Cl.O=Cc1ccc2cncc(Br)c2n1.
What is the InChIKey of 2-(aminomethyl)-N-ethylaniline;8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;8-bromo-1,6-naphthyridine-2-carbaldehyde;dihydrochloride?
The InChIKey is KSWXAYHMSCFOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O.C9H5BrN2O.C9H14N2.2ClH/c1-2-21-15-6-4-3-5-12(15)10-22-18(24)16-8-7-13-9-20-11-14(19)17(13)23-16;10-8-4-11-3-6-1-2-7(5-13)12-9(6)8;1-2-11-9-6-4-3-5-8(9)7-10;;/h3-9,11,21H,2,10H2,1H3,(H,22,24);1-5H;3-6,11H,2,7,10H2,1H3;2*1H.
What are the key properties of 2-(aminomethyl)-N-ethylaniline;8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;8-bromo-1,6-naphthyridine-2-carbaldehyde;dihydrochloride?
2-(aminomethyl)-N-ethylaniline;8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;8-bromo-1,6-naphthyridine-2-carbaldehyde;dihydrochloride has a molecular weight of 845.47 g/mol, XLogP of 8.38, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-ethylaniline;8-bromo-N-[[2-(ethylamino)phenyl]methyl]-1,6-naphthyridine-2-carboxamide;8-bromo-1,6-naphthyridine-2-carbaldehyde;dihydrochloride is sourced from PubChem (CID 161498672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).