2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine

C10H13N5O2 — CID 59154713

IUPAC2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCN(CCN=[N+]=[N-])Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N5O2/c1-14(7-6-12-13-11)8-9-2-4-10(5-3-9)15(16)17/h2-5H,6-8H2,1H3
InChIKeyXJCRQSRWIBDBNF-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.34
Rot. Bonds6

About 2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine

2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine (PubChem CID 59154713) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
PubChem CID59154713
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCN(CCN=[N+]=[N-])Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N5O2/c1-14(7-6-12-13-11)8-9-2-4-10(5-3-9)15(16)17/h2-5H,6-8H2,1H3
InChIKeyXJCRQSRWIBDBNF-UHFFFAOYSA-N
XLogP2.34
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-azidobutyl)-4-nitrobenzene
CID 59154539
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444
benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 174445596
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
CID 141224806
1-(3-azidopropylsulfonyl)-4-nitrobenzene
CID 59154680
1-(3-azidopropylsulfanyl)-4-nitrobenzene
CID 59154540
1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine
CID 11038652
1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene
CID 135075556
N'-(2-aminoethyl)-N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 14697636
N-chloro-N-methyl-2-(4-nitrophenyl)ethanamine
CID 142452006

Frequently Asked Questions

What is the IUPAC name of 2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine (CID 59154713) is 2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine is CN(CCN=[N+]=[N-])Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine?
The InChIKey is XJCRQSRWIBDBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-14(7-6-12-13-11)8-9-2-4-10(5-3-9)15(16)17/h2-5H,6-8H2,1H3.
What are the key properties of 2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine?
2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine has a molecular weight of 235.25 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 59154713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).