[1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol

C14H19BrN2O3 — CID 115359594

IUPAC[1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol
SMILESO=[N+]([O-])c1ccc(CNCC2(CO)CCCC2)c(Br)c1
InChIInChI=1S/C14H19BrN2O3/c15-13-7-12(17(19)20)4-3-11(13)8-16-9-14(10-18)5-1-2-6-14/h3-4,7,16,18H,1-2,5-6,8-10H2
InChIKeySOWOGVPJRIWFMV-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.00
Rot. Bonds6

About [1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol

[1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol (PubChem CID 115359594) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is [1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol.

Molecular Properties

Compound Name[1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol
PubChem CID115359594
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name[1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol
SMILESO=[N+]([O-])c1ccc(CNCC2(CO)CCCC2)c(Br)c1
InChIInChI=1S/C14H19BrN2O3/c15-13-7-12(17(19)20)4-3-11(13)8-16-9-14(10-18)5-1-2-6-14/h3-4,7,16,18H,1-2,5-6,8-10H2
InChIKeySOWOGVPJRIWFMV-UHFFFAOYSA-N
XLogP3.00
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.00
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]cyclopentan-1-ol
CID 65109167
[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454769
2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol
CID 111974804
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530919
[1-[[(5-fluoro-2-nitrophenyl)methylamino]methyl]cyclohexyl]methanol
CID 103966376
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196727
N-[(2-bromo-4-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616781
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530481
N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 55097567
2-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-nitrobenzamide
CID 115359343
[1-[[(5-chloro-2-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479404

Frequently Asked Questions

What is the IUPAC name of [1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol?
The IUPAC name of [1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol (CID 115359594) is [1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol.
What is the SMILES notation for [1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol?
The canonical SMILES for [1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol is O=[N+]([O-])c1ccc(CNCC2(CO)CCCC2)c(Br)c1.
What is the InChIKey of [1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol?
The InChIKey is SOWOGVPJRIWFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c15-13-7-12(17(19)20)4-3-11(13)8-16-9-14(10-18)5-1-2-6-14/h3-4,7,16,18H,1-2,5-6,8-10H2.
What are the key properties of [1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol?
[1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol has a molecular weight of 343.22 g/mol, XLogP of 3.00, 6 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]cyclopentyl]methanol is sourced from PubChem (CID 115359594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).