N-(2-aminoethyl)-N-phenylnitrous amide;hydrochloride

C8H12ClN3O — CID 172990021

IUPACN-(2-aminoethyl)-N-phenylnitrous amide;hydrochloride
SMILESCl.NCCN(N=O)c1ccccc1
InChIInChI=1S/C8H11N3O.ClH/c9-6-7-11(10-12)8-4-2-1-3-5-8;/h1-5H,6-7,9H2;1H
InChIKeyQQUOZTCSWDAMNJ-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.55
Rot. Bonds4

About N-(2-aminoethyl)-N-phenylnitrous amide;hydrochloride

N-(2-aminoethyl)-N-phenylnitrous amide;hydrochloride (PubChem CID 172990021) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-phenylnitrous amide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-phenylnitrous amide;hydrochloride
PubChem CID172990021
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC NameN-(2-aminoethyl)-N-phenylnitrous amide;hydrochloride
SMILESCl.NCCN(N=O)c1ccccc1
InChIInChI=1S/C8H11N3O.ClH/c9-6-7-11(10-12)8-4-2-1-3-5-8;/h1-5H,6-7,9H2;1H
InChIKeyQQUOZTCSWDAMNJ-UHFFFAOYSA-N
XLogP1.55
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174470664
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CID 3014812
manganese(2+);bis(N-oxido-N-phenylnitrous amide)
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CID 115580045
2-chloro-N-(2-chloroacetyl)-N-phenylacetamide
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ethene;N'-methyl-N'-phenylpropane-1,3-diamine
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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-phenylnitrous amide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-N-phenylnitrous amide;hydrochloride (CID 172990021) is N-(2-aminoethyl)-N-phenylnitrous amide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-N-phenylnitrous amide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-N-phenylnitrous amide;hydrochloride is Cl.NCCN(N=O)c1ccccc1.
What is the InChIKey of N-(2-aminoethyl)-N-phenylnitrous amide;hydrochloride?
The InChIKey is QQUOZTCSWDAMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O.ClH/c9-6-7-11(10-12)8-4-2-1-3-5-8;/h1-5H,6-7,9H2;1H.
What are the key properties of N-(2-aminoethyl)-N-phenylnitrous amide;hydrochloride?
N-(2-aminoethyl)-N-phenylnitrous amide;hydrochloride has a molecular weight of 201.66 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-phenylnitrous amide;hydrochloride is sourced from PubChem (CID 172990021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).