N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride

C14H24ClN3O3 — CID 119928805

IUPACN'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
SMILESCOc1ccc(CN(C)CC(C)(C)CN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H23N3O3.ClH/c1-14(2,9-15)10-16(3)8-11-5-6-13(20-4)12(7-11)17(18)19;/h5-7H,8-10,15H2,1-4H3;1H
InChIKeyRHOSNQFZAALKRG-UHFFFAOYSA-N
MW317.82 g/mol
LogP2.44
Rot. Bonds7

About N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride

N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride (PubChem CID 119928805) has the molecular formula C14H24ClN3O3 and a molecular weight of 317.82 g/mol. Its IUPAC name is N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
PubChem CID119928805
Molecular FormulaC14H24ClN3O3
Molecular Weight317.82 g/mol
Exact Mass317.15
IUPAC NameN'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
SMILESCOc1ccc(CN(C)CC(C)(C)CN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H23N3O3.ClH/c1-14(2,9-15)10-16(3)8-11-5-6-13(20-4)12(7-11)17(18)19;/h5-7H,8-10,15H2,1-4H3;1H
InChIKeyRHOSNQFZAALKRG-UHFFFAOYSA-N
XLogP2.44
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23766334
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23877736
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797
N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine
CID 23912116
2-[[(4-methoxy-3-nitrophenyl)methyl-methylamino]methyl]cyclopentan-1-ol
CID 109397985
N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 83004070
N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79652530
N-[(4-methoxy-3-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119912831
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
CID 53347640

Frequently Asked Questions

What is the IUPAC name of N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride?
The IUPAC name of N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride (CID 119928805) is N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride is COc1ccc(CN(C)CC(C)(C)CN)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride?
The InChIKey is RHOSNQFZAALKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3.ClH/c1-14(2,9-15)10-16(3)8-11-5-6-13(20-4)12(7-11)17(18)19;/h5-7H,8-10,15H2,1-4H3;1H.
What are the key properties of N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride?
N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride has a molecular weight of 317.82 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride is sourced from PubChem (CID 119928805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).