1-(3-nitrophenyl)ethanamine;hydrochloride

C8H11ClN2O2 — CID 23105088

IUPAC1-(3-nitrophenyl)ethanamine;hydrochloride
SMILESCC(N)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C8H10N2O2.ClH/c1-6(9)7-3-2-4-8(5-7)10(11)12;/h2-6H,9H2,1H3;1H
InChIKeyIKBMZMKEBCIDPD-UHFFFAOYSA-N
MW202.64 g/mol
LogP2.04
Rot. Bonds2

About 1-(3-nitrophenyl)ethanamine;hydrochloride

1-(3-nitrophenyl)ethanamine;hydrochloride (PubChem CID 23105088) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is 1-(3-nitrophenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name1-(3-nitrophenyl)ethanamine;hydrochloride
PubChem CID23105088
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Name1-(3-nitrophenyl)ethanamine;hydrochloride
SMILESCC(N)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C8H10N2O2.ClH/c1-6(9)7-3-2-4-8(5-7)10(11)12;/h2-6H,9H2,1H3;1H
InChIKeyIKBMZMKEBCIDPD-UHFFFAOYSA-N
XLogP2.04
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 52.04
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'}

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Related Compounds

ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
1-(3-nitrophenyl)butan-1-amine
CID 43200371
2-methyl-1-(3-nitrophenyl)pentan-1-amine
CID 107886414
1-but-3-en-2-yl-3-nitrobenzene
CID 10012463
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
(1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride
CID 171311370

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)ethanamine;hydrochloride?
The IUPAC name of 1-(3-nitrophenyl)ethanamine;hydrochloride (CID 23105088) is 1-(3-nitrophenyl)ethanamine;hydrochloride.
What is the SMILES notation for 1-(3-nitrophenyl)ethanamine;hydrochloride?
The canonical SMILES for 1-(3-nitrophenyl)ethanamine;hydrochloride is CC(N)c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of 1-(3-nitrophenyl)ethanamine;hydrochloride?
The InChIKey is IKBMZMKEBCIDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2.ClH/c1-6(9)7-3-2-4-8(5-7)10(11)12;/h2-6H,9H2,1H3;1H.
What are the key properties of 1-(3-nitrophenyl)ethanamine;hydrochloride?
1-(3-nitrophenyl)ethanamine;hydrochloride has a molecular weight of 202.64 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)ethanamine;hydrochloride is sourced from PubChem (CID 23105088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).