N'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride

C14H20BrClN4 — CID 120844337

IUPACN'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride
SMILESCl.Cn1ncc(Br)c1CN(CCN)Cc1ccccc1
InChIInChI=1S/C14H19BrN4.ClH/c1-18-14(13(15)9-17-18)11-19(8-7-16)10-12-5-3-2-4-6-12;/h2-6,9H,7-8,10-11,16H2,1H3;1H
InChIKeyXVFQZIHLXXNWDF-UHFFFAOYSA-N
MW359.70 g/mol
LogP2.57
Rot. Bonds6

About N'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride

N'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 120844337) has the molecular formula C14H20BrClN4 and a molecular weight of 359.70 g/mol. Its IUPAC name is N'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride
PubChem CID120844337
Molecular FormulaC14H20BrClN4
Molecular Weight359.70 g/mol
Exact Mass358.06
IUPAC NameN'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride
SMILESCl.Cn1ncc(Br)c1CN(CCN)Cc1ccccc1
InChIInChI=1S/C14H19BrN4.ClH/c1-18-14(13(15)9-17-18)11-19(8-7-16)10-12-5-3-2-4-6-12;/h2-6,9H,7-8,10-11,16H2,1H3;1H
InChIKeyXVFQZIHLXXNWDF-UHFFFAOYSA-N
XLogP2.57
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-benzyl-N'-[(4-chloro-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride
CID 120844295
N',N'-dibenzylethane-1,2-diamine;hydrochloride
CID 6460674
N'-benzyl-N'-(trimethylsilylmethyl)ethane-1,2-diamine
CID 122164959
N'-benzyl-N'-[(1-ethylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 62127057
N'-benzyl-N'-[(1-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 104869964
5-[2-aminoethyl(benzyl)amino]-4-bromo-2-methylpyridazin-3-one
CID 106511811
(4-bromo-1-methylpyrazol-5-yl)methanamine
CID 17024779
N'-benzyl-N'-[[6-[ethyl(methyl)amino]-3-pyridinyl]methyl]ethane-1,2-diamine;hydrochloride
CID 120844370
N',N'-dibenzylethane-1,2-diamine;ethenamine
CID 67896793
N'-benzyl-N'-(thiadiazol-5-ylmethyl)ethane-1,2-diamine
CID 130600119
N'-benzyl-N'-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine;hydrochloride
CID 120844372
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea
CID 19464871

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride (CID 120844337) is N'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride is Cl.Cn1ncc(Br)c1CN(CCN)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is XVFQZIHLXXNWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4.ClH/c1-18-14(13(15)9-17-18)11-19(8-7-16)10-12-5-3-2-4-6-12;/h2-6,9H,7-8,10-11,16H2,1H3;1H.
What are the key properties of N'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride?
N'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 359.70 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 120844337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).