2-(1-chloronaphthalen-2-yl)oxy-N-[(1-methylpyrrol-2-yl)methyl]ethanamine

C18H19ClN2O — CID 59054300

IUPAC2-(1-chloronaphthalen-2-yl)oxy-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
SMILESCn1cccc1CNCCOc1ccc2ccccc2c1Cl
InChIInChI=1S/C18H19ClN2O/c1-21-11-4-6-15(21)13-20-10-12-22-17-9-8-14-5-2-3-7-16(14)18(17)19/h2-9,11,20H,10,12-13H2,1H3
InChIKeyPCIQZEATJQFLEF-UHFFFAOYSA-N
MW314.82 g/mol
LogP4.00
Rot. Bonds6

About 2-(1-chloronaphthalen-2-yl)oxy-N-[(1-methylpyrrol-2-yl)methyl]ethanamine

2-(1-chloronaphthalen-2-yl)oxy-N-[(1-methylpyrrol-2-yl)methyl]ethanamine (PubChem CID 59054300) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-(1-chloronaphthalen-2-yl)oxy-N-[(1-methylpyrrol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1-chloronaphthalen-2-yl)oxy-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
PubChem CID59054300
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name2-(1-chloronaphthalen-2-yl)oxy-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
SMILESCn1cccc1CNCCOc1ccc2ccccc2c1Cl
InChIInChI=1S/C18H19ClN2O/c1-21-11-4-6-15(21)13-20-10-12-22-17-9-8-14-5-2-3-7-16(14)18(17)19/h2-9,11,20H,10,12-13H2,1H3
InChIKeyPCIQZEATJQFLEF-UHFFFAOYSA-N
XLogP4.00
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 54.00
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

2-(1-chloronaphthalen-2-yl)oxy-N-(thiophen-2-ylmethyl)ethanamine;hydrochloride
CID 59054295
3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine
CID 115574170
2-fluoro-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 130478285
1-[3-(1-chloronaphthalen-2-yl)oxypropyl]imidazole
CID 2994656
3-[(1-methylpyrrol-2-yl)methylamino]propan-1-ol
CID 28876885
N-[(1-methylpyrrol-2-yl)methyl]-3-phenylpropan-1-amine
CID 46398450
2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 3141735
1-chloro-2-(1-chloronaphthalen-2-yl)oxynaphthalene
CID 176912299
N-[(5-chlorothiophen-2-yl)methyl]-2-(1-fluoronaphthalen-2-yl)oxyethanamine
CID 59053600
5-chloro-2-ethoxy-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 62132956
3-cyclohexyloxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine
CID 28878150
N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride
CID 17331302

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloronaphthalen-2-yl)oxy-N-[(1-methylpyrrol-2-yl)methyl]ethanamine?
The IUPAC name of 2-(1-chloronaphthalen-2-yl)oxy-N-[(1-methylpyrrol-2-yl)methyl]ethanamine (CID 59054300) is 2-(1-chloronaphthalen-2-yl)oxy-N-[(1-methylpyrrol-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(1-chloronaphthalen-2-yl)oxy-N-[(1-methylpyrrol-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(1-chloronaphthalen-2-yl)oxy-N-[(1-methylpyrrol-2-yl)methyl]ethanamine is Cn1cccc1CNCCOc1ccc2ccccc2c1Cl.
What is the InChIKey of 2-(1-chloronaphthalen-2-yl)oxy-N-[(1-methylpyrrol-2-yl)methyl]ethanamine?
The InChIKey is PCIQZEATJQFLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-21-11-4-6-15(21)13-20-10-12-22-17-9-8-14-5-2-3-7-16(14)18(17)19/h2-9,11,20H,10,12-13H2,1H3.
What are the key properties of 2-(1-chloronaphthalen-2-yl)oxy-N-[(1-methylpyrrol-2-yl)methyl]ethanamine?
2-(1-chloronaphthalen-2-yl)oxy-N-[(1-methylpyrrol-2-yl)methyl]ethanamine has a molecular weight of 314.82 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloronaphthalen-2-yl)oxy-N-[(1-methylpyrrol-2-yl)methyl]ethanamine is sourced from PubChem (CID 59054300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).