N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine

C14H17Br2N3 — CID 105054003

IUPACN-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)ccc1C)c1c(Br)cnn1C
InChIInChI=1S/C14H17Br2N3/c1-4-17-13(14-12(16)8-18-19(14)3)11-7-10(15)6-5-9(11)2/h5-8,13,17H,4H2,1-3H3
InChIKeyHUAVJXPWTVQDER-UHFFFAOYSA-N
MW387.12 g/mol
LogP3.95
Rot. Bonds4

About N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine

N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine (PubChem CID 105054003) has the molecular formula C14H17Br2N3 and a molecular weight of 387.12 g/mol. Its IUPAC name is N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
PubChem CID105054003
Molecular FormulaC14H17Br2N3
Molecular Weight387.12 g/mol
Exact Mass384.98
IUPAC NameN-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)ccc1C)c1c(Br)cnn1C
InChIInChI=1S/C14H17Br2N3/c1-4-17-13(14-12(16)8-18-19(14)3)11-7-10(15)6-5-9(11)2/h5-8,13,17H,4H2,1-3H3
InChIKeyHUAVJXPWTVQDER-UHFFFAOYSA-N
XLogP3.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.12
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105054020
(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine
CID 105054403
1-(5-bromo-2-methylphenyl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105041545
1-(4-bromo-1-methylpyrazol-5-yl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 114649394
N-[(4-bromo-1-methylpyrazol-5-yl)-(6-methyl-2-pyridinyl)methyl]ethanamine
CID 114651558
N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine
CID 105054034
N-[(4-bromo-1-propylpyrazol-5-yl)-(2-methylphenyl)methyl]ethanamine
CID 114647689
N-[(5-bromo-2-methylphenyl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 65308141
N-[(4-bromo-1-methylpyrazol-5-yl)-(2-methoxy-3-pyridinyl)methyl]ethanamine
CID 105189806
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-ethoxyphenyl)methyl]ethanamine
CID 114646181
N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 105189738
N-[(4-bromo-1-methylpyrazol-5-yl)-thiophen-3-ylmethyl]ethanamine
CID 114647272

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine (CID 105054003) is N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine is CCNC(c1cc(Br)ccc1C)c1c(Br)cnn1C.
What is the InChIKey of N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine?
The InChIKey is HUAVJXPWTVQDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2N3/c1-4-17-13(14-12(16)8-18-19(14)3)11-7-10(15)6-5-9(11)2/h5-8,13,17H,4H2,1-3H3.
What are the key properties of N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine?
N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine has a molecular weight of 387.12 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 105054003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).