N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine

C14H19BrN2O2 — CID 79359132

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
SMILESCC1(C)C(NCc2ccc([N+](=O)[O-])cc2Br)C1(C)C
InChIInChI=1S/C14H19BrN2O2/c1-13(2)12(14(13,3)4)16-8-9-5-6-10(17(18)19)7-11(9)15/h5-7,12,16H,8H2,1-4H3
InChIKeyJAJBDDIHIVYQSV-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.88
Rot. Bonds4

About N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine

N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine (PubChem CID 79359132) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
PubChem CID79359132
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
SMILESCC1(C)C(NCc2ccc([N+](=O)[O-])cc2Br)C1(C)C
InChIInChI=1S/C14H19BrN2O2/c1-13(2)12(14(13,3)4)16-8-9-5-6-10(17(18)19)7-11(9)15/h5-7,12,16H,8H2,1-4H3
InChIKeyJAJBDDIHIVYQSV-UHFFFAOYSA-N
XLogP3.88
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.88
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

N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine
CID 83021877
3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
CID 104952511
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline
CID 107573669
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155
N-[(2-bromo-4-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616781
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline
CID 65468429
2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile
CID 60791049
N-[(2-bromo-4-nitrophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83143763
N-[(2-bromo-4-nitrophenyl)methyl]-2,3-dichloroaniline
CID 60791051

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine (CID 79359132) is N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine is CC1(C)C(NCc2ccc([N+](=O)[O-])cc2Br)C1(C)C.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine?
The InChIKey is JAJBDDIHIVYQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-13(2)12(14(13,3)4)16-8-9-5-6-10(17(18)19)7-11(9)15/h5-7,12,16H,8H2,1-4H3.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine?
N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine has a molecular weight of 327.22 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine is sourced from PubChem (CID 79359132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).