2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium

C11H18N3O2+ — CID 160766463

IUPAC2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium
SMILESC[N+](C)(CCN)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H18N3O2/c1-14(2,8-7-12)9-10-5-3-4-6-11(10)13(15)16/h3-6H,7-9,12H2,1-2H3/q+1
InChIKeyRYSYZJQDTMMUFY-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.13
Rot. Bonds5

About 2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium

2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium (PubChem CID 160766463) has the molecular formula C11H18N3O2+ and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium.

Molecular Properties

Compound Name2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium
PubChem CID160766463
Molecular FormulaC11H18N3O2+
Molecular Weight224.28 g/mol
Exact Mass224.14
IUPAC Name2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium
SMILESC[N+](C)(CCN)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H18N3O2/c1-14(2,8-7-12)9-10-5-3-4-6-11(10)13(15)16/h3-6H,7-9,12H2,1-2H3/q+1
InChIKeyRYSYZJQDTMMUFY-UHFFFAOYSA-N
XLogP1.13
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-nitrophenyl)propan-1-amine
CID 15715793
4-(2-nitrophenyl)butan-1-amine;hydrochloride
CID 11322189
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CID 62682395
2-hydroxy-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine oxide
CID 23642561
2-[(2-nitrophenyl)methylsulfanyl]ethanamine
CID 24697543
methanol;(2-nitrophenyl)methanol
CID 70046885
(2-nitrophenyl)methoxymethanamine
CID 175012109
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
(2-nitrophenyl)methanol
CID 11923
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium?
The IUPAC name of 2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium (CID 160766463) is 2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium.
What is the SMILES notation for 2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium?
The canonical SMILES for 2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium is C[N+](C)(CCN)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium?
The InChIKey is RYSYZJQDTMMUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N3O2/c1-14(2,8-7-12)9-10-5-3-4-6-11(10)13(15)16/h3-6H,7-9,12H2,1-2H3/q+1.
What are the key properties of 2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium?
2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium has a molecular weight of 224.28 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium is sourced from PubChem (CID 160766463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).