3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol

C14H19BrN2O3 — CID 114382509

IUPAC3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
SMILESO=[N+]([O-])c1cc(Br)ccc1CN1CCCC1CCCO
InChIInChI=1S/C14H19BrN2O3/c15-12-6-5-11(14(9-12)17(19)20)10-16-7-1-3-13(16)4-2-8-18/h5-6,9,13,18H,1-4,7-8,10H2
InChIKeyZAIFJRFBUBECAN-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.09
Rot. Bonds6

About 3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol

3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol (PubChem CID 114382509) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
PubChem CID114382509
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
SMILESO=[N+]([O-])c1cc(Br)ccc1CN1CCCC1CCCO
InChIInChI=1S/C14H19BrN2O3/c15-12-6-5-11(14(9-12)17(19)20)10-16-7-1-3-13(16)4-2-8-18/h5-6,9,13,18H,1-4,7-8,10H2
InChIKeyZAIFJRFBUBECAN-UHFFFAOYSA-N
XLogP3.09
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114382874
[1-[(4-bromo-2-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 114382185
3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62478851
3-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62468345
3-[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 62479563
3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62466930
3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 111103059
3-[1-[(2-amino-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 64769785
3-[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 65321407
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 60584720
3-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 79673427
[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637573

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol (CID 114382509) is 3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol is O=[N+]([O-])c1cc(Br)ccc1CN1CCCC1CCCO.
What is the InChIKey of 3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol?
The InChIKey is ZAIFJRFBUBECAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c15-12-6-5-11(14(9-12)17(19)20)10-16-7-1-3-13(16)4-2-8-18/h5-6,9,13,18H,1-4,7-8,10H2.
What are the key properties of 3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol?
3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol has a molecular weight of 343.22 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 114382509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).