N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine

C17H18BrN3 — CID 115808523

IUPACN-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc2cc(Br)ccc2c1)c1cnn(C)c1
InChIInChI=1S/C17H18BrN3/c1-3-19-17(15-10-20-21(2)11-15)14-5-4-13-9-16(18)7-6-12(13)8-14/h4-11,17,19H,3H2,1-2H3
InChIKeyIRLCSKXBTSNFRH-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.03
Rot. Bonds4

About N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine

N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 115808523) has the molecular formula C17H18BrN3 and a molecular weight of 344.26 g/mol. Its IUPAC name is N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID115808523
Molecular FormulaC17H18BrN3
Molecular Weight344.26 g/mol
Exact Mass343.07
IUPAC NameN-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc2cc(Br)ccc2c1)c1cnn(C)c1
InChIInChI=1S/C17H18BrN3/c1-3-19-17(15-10-20-21(2)11-15)14-5-4-13-9-16(18)7-6-12(13)8-14/h4-11,17,19H,3H2,1-2H3
InChIKeyIRLCSKXBTSNFRH-UHFFFAOYSA-N
XLogP4.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 113337190
N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 113398631
N-[(3-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43492453
N-[(1-ethylpyrazol-4-yl)-naphthalen-2-ylmethyl]ethanamine
CID 62717263
N-[(3,5-dichlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43492483
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 107288998
N-[(1-methylpyrazol-4-yl)-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 115374632
N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 107967975
N-[(5-bromo-3-pyridinyl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43497258
N-[(5-chlorofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 106691547
N-[(1-methylpyrazol-4-yl)-naphthalen-1-ylmethyl]ethanamine
CID 43492495
(6-bromonaphthalen-2-yl)-(1-ethylpyrazol-4-yl)methanamine
CID 115816373

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine (CID 115808523) is N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine is CCNC(c1ccc2cc(Br)ccc2c1)c1cnn(C)c1.
What is the InChIKey of N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is IRLCSKXBTSNFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3/c1-3-19-17(15-10-20-21(2)11-15)14-5-4-13-9-16(18)7-6-12(13)8-14/h4-11,17,19H,3H2,1-2H3.
What are the key properties of N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 344.26 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 115808523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).