1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride

C8H10Cl2N2O2 — CID 70459689

IUPAC1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride
SMILESCl.NC(Cl)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H9ClN2O2.ClH/c9-8(10)5-6-2-1-3-7(4-6)11(12)13;/h1-4,8H,5,10H2;1H
InChIKeyVFSMTYYVXZMSKJ-UHFFFAOYSA-N
MW237.09 g/mol
LogP2.08
Rot. Bonds3

About 1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride

1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride (PubChem CID 70459689) has the molecular formula C8H10Cl2N2O2 and a molecular weight of 237.09 g/mol. Its IUPAC name is 1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride
PubChem CID70459689
Molecular FormulaC8H10Cl2N2O2
Molecular Weight237.09 g/mol
Exact Mass236.01
IUPAC Name1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride
SMILESCl.NC(Cl)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H9ClN2O2.ClH/c9-8(10)5-6-2-1-3-7(4-6)11(12)13;/h1-4,8H,5,10H2;1H
InChIKeyVFSMTYYVXZMSKJ-UHFFFAOYSA-N
XLogP2.08
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene
CID 63471502
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
3-(3-nitrophenyl)-2-sulfanylpropan-1-ol
CID 175196457
N-[1-hydroxy-3-(3-nitrophenyl)propan-2-yl]acetamide
CID 22747826
1,1,1-trifluoro-4-(3-nitrophenyl)butan-2-amine
CID 117047387
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride?
The IUPAC name of 1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride (CID 70459689) is 1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride.
What is the SMILES notation for 1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride?
The canonical SMILES for 1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride is Cl.NC(Cl)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride?
The InChIKey is VFSMTYYVXZMSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2.ClH/c9-8(10)5-6-2-1-3-7(4-6)11(12)13;/h1-4,8H,5,10H2;1H.
What are the key properties of 1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride?
1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride has a molecular weight of 237.09 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride is sourced from PubChem (CID 70459689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).