[4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine

C13H17BrN2O3 — CID 65395301

IUPAC[4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine
SMILESNCC1(Cc2ccc([N+](=O)[O-])cc2Br)CCOCC1
InChIInChI=1S/C13H17BrN2O3/c14-12-7-11(16(17)18)2-1-10(12)8-13(9-15)3-5-19-6-4-13/h1-2,7H,3-6,8-9,15H2
InChIKeyOJMZNTVBNAYMTF-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.66
Rot. Bonds4

About [4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine

[4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine (PubChem CID 65395301) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is [4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine
PubChem CID65395301
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name[4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine
SMILESNCC1(Cc2ccc([N+](=O)[O-])cc2Br)CCOCC1
InChIInChI=1S/C13H17BrN2O3/c14-12-7-11(16(17)18)2-1-10(12)8-13(9-15)3-5-19-6-4-13/h1-2,7H,3-6,8-9,15H2
InChIKeyOJMZNTVBNAYMTF-UHFFFAOYSA-N
XLogP2.66
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.66
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-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196727
[3-[(2-methoxy-5-nitrophenyl)methyl]oxolan-3-yl]methanamine
CID 65393020
4-[(2,4-dinitrophenyl)methyl]oxan-4-amine
CID 66222657
2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol
CID 65393397
(2-bromo-5-nitrophenyl)methanamine
CID 59511923
1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 65420517
[1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol
CID 115359594
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533678
3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469883
[4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine
CID 65326731
[4-(4-nitrophenyl)oxan-4-yl]methanamine
CID 16641709

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine?
The IUPAC name of [4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine (CID 65395301) is [4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine is NCC1(Cc2ccc([N+](=O)[O-])cc2Br)CCOCC1.
What is the InChIKey of [4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine?
The InChIKey is OJMZNTVBNAYMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-12-7-11(16(17)18)2-1-10(12)8-13(9-15)3-5-19-6-4-13/h1-2,7H,3-6,8-9,15H2.
What are the key properties of [4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine?
[4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine has a molecular weight of 329.19 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine is sourced from PubChem (CID 65395301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).