N-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine

C14H18BrN3 — CID 115808627

IUPACN-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cnn(C)c1)c1cccc(Br)c1C
InChIInChI=1S/C14H18BrN3/c1-4-16-14(11-8-17-18(3)9-11)12-6-5-7-13(15)10(12)2/h5-9,14,16H,4H2,1-3H3
InChIKeyBPSMPWKRIIDFNH-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.19
Rot. Bonds4

About N-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine

N-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 115808627) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID115808627
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC NameN-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cnn(C)c1)c1cccc(Br)c1C
InChIInChI=1S/C14H18BrN3/c1-4-16-14(11-8-17-18(3)9-11)12-6-5-7-13(15)10(12)2/h5-9,14,16H,4H2,1-3H3
InChIKeyBPSMPWKRIIDFNH-UHFFFAOYSA-N
XLogP3.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,3-dimethylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43492469
N-[(1-methylpyrazol-4-yl)-naphthalen-1-ylmethyl]ethanamine
CID 43492495
N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 114269044
N-[(2-bromophenyl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43497333
N-[1-benzothiophen-7-yl-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 81153707
N-[(2-fluoro-3-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 82808028
N-[(3-bromo-2-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 107952538
N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 107967975
N-[(2-methoxy-5-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 65200292
N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 113337190
N-[(3-bromo-2-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106465338
N-[3,4-dihydro-2H-chromen-8-yl-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 114745509

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine (CID 115808627) is N-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine is CCNC(c1cnn(C)c1)c1cccc(Br)c1C.
What is the InChIKey of N-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is BPSMPWKRIIDFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-4-16-14(11-8-17-18(3)9-11)12-6-5-7-13(15)10(12)2/h5-9,14,16H,4H2,1-3H3.
What are the key properties of N-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
N-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 308.22 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 115808627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).