1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol

C13H17BrN2O3 — CID 65109167

IUPAC1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc(CNCC2(O)CCCC2)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c14-12-7-11(16(18)19)4-3-10(12)8-15-9-13(17)5-1-2-6-13/h3-4,7,15,17H,1-2,5-6,8-9H2
InChIKeyMHFFFZYLDBWEMQ-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.75
Rot. Bonds5

About 1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol

1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol (PubChem CID 65109167) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
PubChem CID65109167
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc(CNCC2(O)CCCC2)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c14-12-7-11(16(18)19)4-3-10(12)8-15-9-13(17)5-1-2-6-13/h3-4,7,15,17H,1-2,5-6,8-9H2
InChIKeyMHFFFZYLDBWEMQ-UHFFFAOYSA-N
XLogP2.75
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.75
H-Bond Donors ≤ 52
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)methylamino]methyl]cyclopentyl]methanol
CID 115359594
1-[[[2-(difluoromethoxy)-5-nitrophenyl]methylamino]methyl]cyclohexan-1-ol
CID 110922663
1-[[(2-bromophenyl)methylamino]methyl]cyclopentan-1-ol
CID 63931838
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196727
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530919
N-[(2-bromo-4-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616781
N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 55097567
N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 63492255
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530481
N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79359132
1-[(2-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
CID 102977776

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol?
The IUPAC name of 1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol (CID 65109167) is 1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol is O=[N+]([O-])c1ccc(CNCC2(O)CCCC2)c(Br)c1.
What is the InChIKey of 1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol?
The InChIKey is MHFFFZYLDBWEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-12-7-11(16(18)19)4-3-10(12)8-15-9-13(17)5-1-2-6-13/h3-4,7,15,17H,1-2,5-6,8-9H2.
What are the key properties of 1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol?
1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol has a molecular weight of 329.19 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 65109167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).