4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine

C11H15ClN2O2 — CID 62101611

IUPAC4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
SMILESCC(N)C(C)Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O2/c1-7(8(2)13)5-9-3-4-10(12)6-11(9)14(15)16/h3-4,6-8H,5,13H2,1-2H3
InChIKeyHNGCHZOCHXGTDC-UHFFFAOYSA-N
MW242.71 g/mol
LogP2.77
Rot. Bonds4

About 4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine

4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine (PubChem CID 62101611) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
PubChem CID62101611
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
SMILESCC(N)C(C)Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O2/c1-7(8(2)13)5-9-3-4-10(12)6-11(9)14(15)16/h3-4,6-8H,5,13H2,1-2H3
InChIKeyHNGCHZOCHXGTDC-UHFFFAOYSA-N
XLogP2.77
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 52.77
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

1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
CID 12958684
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine
CID 112570226
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66233499
1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 63198002
4-(2,5-dichlorophenyl)-3-methylbutan-2-amine
CID 65316880
4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
CID 91693582
2-(4-chloro-2-nitrophenyl)-1-cyclopropylethanol
CID 63353057
N-[2-(4-chloro-2-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 62549710
1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55161803
4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-amine
CID 63745133

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine?
The IUPAC name of 4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine (CID 62101611) is 4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine.
What is the SMILES notation for 4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine?
The canonical SMILES for 4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine is CC(N)C(C)Cc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine?
The InChIKey is HNGCHZOCHXGTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-7(8(2)13)5-9-3-4-10(12)6-11(9)14(15)16/h3-4,6-8H,5,13H2,1-2H3.
What are the key properties of 4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine?
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine has a molecular weight of 242.71 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine is sourced from PubChem (CID 62101611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).