N-(2-bromoethyl)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-1-amine

C13H23BrClN3 — CID 80672577

IUPACN-(2-bromoethyl)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-1-amine
SMILESCCCCN(CCBr)Cc1c(Cl)c(CC)nn1C
InChIInChI=1S/C13H23BrClN3/c1-4-6-8-18(9-7-14)10-12-13(15)11(5-2)16-17(12)3/h4-10H2,1-3H3
InChIKeyIGEJBGRQDFOYBU-UHFFFAOYSA-N
MW336.71 g/mol
LogP3.63
Rot. Bonds8

About N-(2-bromoethyl)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-1-amine

N-(2-bromoethyl)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-1-amine (PubChem CID 80672577) has the molecular formula C13H23BrClN3 and a molecular weight of 336.71 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-1-amine
PubChem CID80672577
Molecular FormulaC13H23BrClN3
Molecular Weight336.71 g/mol
Exact Mass335.08
IUPAC NameN-(2-bromoethyl)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-1-amine
SMILESCCCCN(CCBr)Cc1c(Cl)c(CC)nn1C
InChIInChI=1S/C13H23BrClN3/c1-4-6-8-18(9-7-14)10-12-13(15)11(5-2)16-17(12)3/h4-10H2,1-3H3
InChIKeyIGEJBGRQDFOYBU-UHFFFAOYSA-N
XLogP3.63
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.71
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-(2-methoxyethyl)amino]ethanol
CID 113468043
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426084
N'-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79661884
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033404
4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine
CID 83188403
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylhexan-1-ol
CID 66058287
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2,2-dimethylpropan-1-ol
CID 66026714
N-butyl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
CID 60795956
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-propan-2-ylhexan-2-amine
CID 79413022
5-[2-(bromomethyl)-4-methylpentyl]-4-chloro-3-ethyl-1-methylpyrazole
CID 66047663
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106616967

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-1-amine (CID 80672577) is N-(2-bromoethyl)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-1-amine is CCCCN(CCBr)Cc1c(Cl)c(CC)nn1C.
What is the InChIKey of N-(2-bromoethyl)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-1-amine?
The InChIKey is IGEJBGRQDFOYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrClN3/c1-4-6-8-18(9-7-14)10-12-13(15)11(5-2)16-17(12)3/h4-10H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-1-amine?
N-(2-bromoethyl)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-1-amine has a molecular weight of 336.71 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-1-amine is sourced from PubChem (CID 80672577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).