N-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine

C17H23ClN2O — CID 115697403

IUPACN-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCCNCc1ccc(Cl)c2cccnc12
InChIInChI=1S/C17H23ClN2O/c1-13(2)7-10-21-11-9-19-12-14-5-6-16(18)15-4-3-8-20-17(14)15/h3-6,8,13,19H,7,9-12H2,1-2H3
InChIKeyIBGKNOVLLFVPCX-UHFFFAOYSA-N
MW306.84 g/mol
LogP4.04
Rot. Bonds8

About N-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine

N-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine (PubChem CID 115697403) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is N-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine.

Molecular Properties

Compound NameN-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine
PubChem CID115697403
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC NameN-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCCNCc1ccc(Cl)c2cccnc12
InChIInChI=1S/C17H23ClN2O/c1-13(2)7-10-21-11-9-19-12-14-5-6-16(18)15-4-3-8-20-17(14)15/h3-6,8,13,19H,7,9-12H2,1-2H3
InChIKeyIBGKNOVLLFVPCX-UHFFFAOYSA-N
XLogP4.04
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-chloroquinolin-8-yl)methylamino]-1-methoxybutan-2-ol
CID 103876224
2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate
CID 112617841
1-(5-chloroquinolin-8-yl)-N-ethoxymethanamine
CID 112686388
N'-butan-2-yl-N-[(5-chloroquinolin-8-yl)methyl]-N'-methylethane-1,2-diamine
CID 103765844
2-(3-methylbutoxy)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]ethanamine
CID 61483713
N-[(5-chloroquinolin-8-yl)methyl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanamine
CID 97079648
N-[(5-bromoquinolin-8-yl)methyl]-3-methylbutan-1-amine
CID 112617661
N-[(5-chloroquinolin-8-yl)methyl]-1-ethoxypropan-2-amine
CID 112699454
N-[(2,5-dichlorophenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 65316391
N-[(5-chloroquinolin-8-yl)methyl]-2-pyridin-4-ylethanamine
CID 115702813
N-[(5-bromoquinolin-8-yl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 115959258
N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride
CID 154864755

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine?
The IUPAC name of N-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine (CID 115697403) is N-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine.
What is the SMILES notation for N-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine?
The canonical SMILES for N-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine is CC(C)CCOCCNCc1ccc(Cl)c2cccnc12.
What is the InChIKey of N-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine?
The InChIKey is IBGKNOVLLFVPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-13(2)7-10-21-11-9-19-12-14-5-6-16(18)15-4-3-8-20-17(14)15/h3-6,8,13,19H,7,9-12H2,1-2H3.
What are the key properties of N-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine?
N-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine has a molecular weight of 306.84 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine is sourced from PubChem (CID 115697403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).