1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine

C13H19ClN2O2 — CID 63198002

IUPAC1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
SMILESCNC(Cc1ccc(Cl)cc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C13H19ClN2O2/c1-13(2,3)12(15-4)7-9-5-6-10(14)8-11(9)16(17)18/h5-6,8,12,15H,7H2,1-4H3
InChIKeyWLYBWUPUOQMGQQ-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.42
Rot. Bonds4

About 1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine

1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine (PubChem CID 63198002) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
PubChem CID63198002
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
SMILESCNC(Cc1ccc(Cl)cc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C13H19ClN2O2/c1-13(2,3)12(15-4)7-9-5-6-10(14)8-11(9)16(17)18/h5-6,8,12,15H,7H2,1-4H3
InChIKeyWLYBWUPUOQMGQQ-UHFFFAOYSA-N
XLogP3.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.42
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

4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide
CID 63198184
1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55161803
1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 115472054
1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 65342234
1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
CID 12958684
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611
N-[2-(4-chloro-2-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 62549710
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224
N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine
CID 63198005
1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine
CID 106797699

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine (CID 63198002) is 1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine is CNC(Cc1ccc(Cl)cc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine?
The InChIKey is WLYBWUPUOQMGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-13(2,3)12(15-4)7-9-5-6-10(14)8-11(9)16(17)18/h5-6,8,12,15H,7H2,1-4H3.
What are the key properties of 1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine?
1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine has a molecular weight of 270.76 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine is sourced from PubChem (CID 63198002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).