2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol

C13H17BrN2O3 — CID 114750104

IUPAC2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol
SMILESO=[N+]([O-])c1cc(CNCC2(CCO)CC2)ccc1Br
InChIInChI=1S/C13H17BrN2O3/c14-11-2-1-10(7-12(11)16(18)19)8-15-9-13(3-4-13)5-6-17/h1-2,7,15,17H,3-6,8-9H2
InChIKeySASUKXGZWGXNON-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.61
Rot. Bonds7

About 2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol

2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol (PubChem CID 114750104) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol.

Molecular Properties

Compound Name2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol
PubChem CID114750104
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol
SMILESO=[N+]([O-])c1cc(CNCC2(CCO)CC2)ccc1Br
InChIInChI=1S/C13H17BrN2O3/c14-11-2-1-10(7-12(11)16(18)19)8-15-9-13(3-4-13)5-6-17/h1-2,7,15,17H,3-6,8-9H2
InChIKeySASUKXGZWGXNON-UHFFFAOYSA-N
XLogP2.61
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.61
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-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479604
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 103845622
N-[(4-bromo-3-nitrophenyl)methyl]-3-fluoropropan-1-amine
CID 115733081
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol
CID 115603398
N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 55210343
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757084
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide
CID 43777311

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol?
The IUPAC name of 2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol (CID 114750104) is 2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol.
What is the SMILES notation for 2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol?
The canonical SMILES for 2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol is O=[N+]([O-])c1cc(CNCC2(CCO)CC2)ccc1Br.
What is the InChIKey of 2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol?
The InChIKey is SASUKXGZWGXNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-11-2-1-10(7-12(11)16(18)19)8-15-9-13(3-4-13)5-6-17/h1-2,7,15,17H,3-6,8-9H2.
What are the key properties of 2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol?
2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol has a molecular weight of 329.19 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol is sourced from PubChem (CID 114750104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).