1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine

C11H13BrN2O2 — CID 65196727

IUPAC1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
SMILESNC1(Cc2ccc([N+](=O)[O-])cc2Br)CCC1
InChIInChI=1S/C11H13BrN2O2/c12-10-6-9(14(15)16)3-2-8(10)7-11(13)4-1-5-11/h2-3,6H,1,4-5,7,13H2
InChIKeyCGMLLQOACWWEFB-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.78
Rot. Bonds3

About 1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine

1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine (PubChem CID 65196727) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
PubChem CID65196727
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
SMILESNC1(Cc2ccc([N+](=O)[O-])cc2Br)CCC1
InChIInChI=1S/C11H13BrN2O2/c12-10-6-9(14(15)16)3-2-8(10)7-11(13)4-1-5-11/h2-3,6H,1,4-5,7,13H2
InChIKeyCGMLLQOACWWEFB-UHFFFAOYSA-N
XLogP2.78
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.78
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-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 65420517
[4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine
CID 65395301
1-[(2-chloro-4-nitrophenyl)methyl]cyclopropan-1-amine
CID 66026879
2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol
CID 65393397
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 65109167
1-[(2-methoxy-5-nitrophenyl)methyl]cyclohexan-1-amine
CID 65020246
4-[(2,4-dinitrophenyl)methyl]oxan-4-amine
CID 66222657
[1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol
CID 115359594
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530919
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine?
The IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine (CID 65196727) is 1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine?
The canonical SMILES for 1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine is NC1(Cc2ccc([N+](=O)[O-])cc2Br)CCC1.
What is the InChIKey of 1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine?
The InChIKey is CGMLLQOACWWEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c12-10-6-9(14(15)16)3-2-8(10)7-11(13)4-1-5-11/h2-3,6H,1,4-5,7,13H2.
What are the key properties of 1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine?
1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine has a molecular weight of 285.14 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 65196727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).