1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine

C15H21BrN2O3 — CID 114381927

IUPAC1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine
SMILESNC1(COCc2ccc(Br)cc2[N+](=O)[O-])CCCCCC1
InChIInChI=1S/C15H21BrN2O3/c16-13-6-5-12(14(9-13)18(19)20)10-21-11-15(17)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10-11,17H2
InChIKeyIQELSBGJGQAELB-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.93
Rot. Bonds5

About 1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine

1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine (PubChem CID 114381927) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine
PubChem CID114381927
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine
SMILESNC1(COCc2ccc(Br)cc2[N+](=O)[O-])CCCCCC1
InChIInChI=1S/C15H21BrN2O3/c16-13-6-5-12(14(9-13)18(19)20)10-21-11-15(17)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10-11,17H2
InChIKeyIQELSBGJGQAELB-UHFFFAOYSA-N
XLogP3.93
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5-chloro-2-nitrophenyl)methoxymethyl]cyclopentan-1-amine
CID 79579724
[1-[(4-bromo-2-nitrophenyl)methyl]cyclohexyl]methanamine
CID 114382765
[1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine
CID 114382779
1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114382153
1-[(3-nitrophenyl)methoxymethyl]cyclopentan-1-amine
CID 64571808
2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine
CID 114381940
4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene
CID 106798641
2-[(4-bromo-2-nitrophenyl)methyl]cycloheptan-1-amine
CID 114381996
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527
4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
CID 114381630
1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine
CID 114382796

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine?
The IUPAC name of 1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine (CID 114381927) is 1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine.
What is the SMILES notation for 1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine?
The canonical SMILES for 1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine is NC1(COCc2ccc(Br)cc2[N+](=O)[O-])CCCCCC1.
What is the InChIKey of 1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine?
The InChIKey is IQELSBGJGQAELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c16-13-6-5-12(14(9-13)18(19)20)10-21-11-15(17)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10-11,17H2.
What are the key properties of 1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine?
1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine has a molecular weight of 357.25 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine is sourced from PubChem (CID 114381927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).