1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline

C18H22BrN3O3 — CID 160506473

IUPAC1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline
SMILESNc1ccc(CN2CCOCC2)cc1.O=[N+]([O-])c1ccc(CBr)cc1
InChIInChI=1S/C11H16N2O.C7H6BrNO2/c12-11-3-1-10(2-4-11)9-13-5-7-14-8-6-13;8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5-9,12H2;1-4H,5H2
InChIKeyQSLZTXAOQGOOKV-UHFFFAOYSA-N
MW408.30 g/mol
LogP3.59
Rot. Bonds4

About 1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline

1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline (PubChem CID 160506473) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is 1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline.

Molecular Properties

Compound Name1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline
PubChem CID160506473
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC Name1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline
SMILESNc1ccc(CN2CCOCC2)cc1.O=[N+]([O-])c1ccc(CBr)cc1
InChIInChI=1S/C11H16N2O.C7H6BrNO2/c12-11-3-1-10(2-4-11)9-13-5-7-14-8-6-13;8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5-9,12H2;1-4H,5H2
InChIKeyQSLZTXAOQGOOKV-UHFFFAOYSA-N
XLogP3.59
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
4-(morpholin-4-ylmethyl)aniline;4-(piperidin-1-ylmethyl)aniline
CID 159454325
4-(1,4-oxazepan-4-ylmethyl)aniline
CID 62988786
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide
CID 3495181
2-[(4-nitrophenyl)methyl]-1,2-oxazolidine
CID 162439439
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
2-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide
CID 3495180
4-[[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methyl]morpholine
CID 17139383
2-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-4-nitrophenol
CID 961055
N-(2-chloro-5-nitrophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 38104970
1-[4-[(4-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 81491183

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline?
The IUPAC name of 1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline (CID 160506473) is 1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline.
What is the SMILES notation for 1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline?
The canonical SMILES for 1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline is Nc1ccc(CN2CCOCC2)cc1.O=[N+]([O-])c1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline?
The InChIKey is QSLZTXAOQGOOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O.C7H6BrNO2/c12-11-3-1-10(2-4-11)9-13-5-7-14-8-6-13;8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5-9,12H2;1-4H,5H2.
What are the key properties of 1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline?
1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline has a molecular weight of 408.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline is sourced from PubChem (CID 160506473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).