1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol

C14H19BrN2O3 — CID 114382874

IUPAC1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
SMILESCC(O)CC1CCCN1Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19BrN2O3/c1-10(18)7-13-3-2-6-16(13)9-11-4-5-12(15)8-14(11)17(19)20/h4-5,8,10,13,18H,2-3,6-7,9H2,1H3
InChIKeyOPLBVCGHZYIBSR-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.09
Rot. Bonds5

About 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol

1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol (PubChem CID 114382874) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
PubChem CID114382874
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
SMILESCC(O)CC1CCCN1Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19BrN2O3/c1-10(18)7-13-3-2-6-16(13)9-11-4-5-12(15)8-14(11)17(19)20/h4-5,8,10,13,18H,2-3,6-7,9H2,1H3
InChIKeyOPLBVCGHZYIBSR-UHFFFAOYSA-N
XLogP3.09
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.09
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-[(4-bromo-2-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 114382185
1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114338607
3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 114382509
1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol
CID 114338762
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 114382278
1-[1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758703
[1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 114382210
[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637573
[(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 27267040
1-[(5-bromo-2-methoxyphenyl)methyl]-2-(2-bromopropyl)pyrrolidine
CID 112747899
1-[1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 102880149

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol?
The IUPAC name of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol (CID 114382874) is 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol is CC(O)CC1CCCN1Cc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol?
The InChIKey is OPLBVCGHZYIBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10(18)7-13-3-2-6-16(13)9-11-4-5-12(15)8-14(11)17(19)20/h4-5,8,10,13,18H,2-3,6-7,9H2,1H3.
What are the key properties of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol?
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol has a molecular weight of 343.22 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 114382874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).