N-[[2-[(2,5-dimethylpyrazol-3-yl)amino]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride

C17H28ClN5 — CID 90678235

IUPACN-[[2-[(2,5-dimethylpyrazol-3-yl)amino]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride
SMILESCc1cc(Nc2ccccc2CNCCCN(C)C)n(C)n1.Cl
InChIInChI=1S/C17H27N5.ClH/c1-14-12-17(22(4)20-14)19-16-9-6-5-8-15(16)13-18-10-7-11-21(2)3;/h5-6,8-9,12,18-19H,7,10-11,13H2,1-4H3;1H
InChIKeyMNARWASDVDQPFG-UHFFFAOYSA-N
MW337.90 g/mol
LogP2.94
Rot. Bonds8

About N-[[2-[(2,5-dimethylpyrazol-3-yl)amino]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride

N-[[2-[(2,5-dimethylpyrazol-3-yl)amino]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride (PubChem CID 90678235) has the molecular formula C17H28ClN5 and a molecular weight of 337.90 g/mol. Its IUPAC name is N-[[2-[(2,5-dimethylpyrazol-3-yl)amino]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN-[[2-[(2,5-dimethylpyrazol-3-yl)amino]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride
PubChem CID90678235
Molecular FormulaC17H28ClN5
Molecular Weight337.90 g/mol
Exact Mass337.20
IUPAC NameN-[[2-[(2,5-dimethylpyrazol-3-yl)amino]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride
SMILESCc1cc(Nc2ccccc2CNCCCN(C)C)n(C)n1.Cl
InChIInChI=1S/C17H27N5.ClH/c1-14-12-17(22(4)20-14)19-16-9-6-5-8-15(16)13-18-10-7-11-21(2)3;/h5-6,8-9,12,18-19H,7,10-11,13H2,1-4H3;1H
InChIKeyMNARWASDVDQPFG-UHFFFAOYSA-N
XLogP2.94
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.90
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,5-dimethylpyrazol-3-yl)amino]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The IUPAC name of N-[[2-[(2,5-dimethylpyrazol-3-yl)amino]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride (CID 90678235) is N-[[2-[(2,5-dimethylpyrazol-3-yl)amino]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride.
What is the SMILES notation for N-[[2-[(2,5-dimethylpyrazol-3-yl)amino]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The canonical SMILES for N-[[2-[(2,5-dimethylpyrazol-3-yl)amino]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride is Cc1cc(Nc2ccccc2CNCCCN(C)C)n(C)n1.Cl.
What is the InChIKey of N-[[2-[(2,5-dimethylpyrazol-3-yl)amino]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The InChIKey is MNARWASDVDQPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5.ClH/c1-14-12-17(22(4)20-14)19-16-9-6-5-8-15(16)13-18-10-7-11-21(2)3;/h5-6,8-9,12,18-19H,7,10-11,13H2,1-4H3;1H.
What are the key properties of N-[[2-[(2,5-dimethylpyrazol-3-yl)amino]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
N-[[2-[(2,5-dimethylpyrazol-3-yl)amino]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride has a molecular weight of 337.90 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,5-dimethylpyrazol-3-yl)amino]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride is sourced from PubChem (CID 90678235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).