(S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine

C12H15BrN2O2 — CID 171225820

IUPAC(S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine
SMILESN[C@H](c1ccc(Br)c([N+](=O)[O-])c1)C1CCCC1
InChIInChI=1S/C12H15BrN2O2/c13-10-6-5-9(7-11(10)15(16)17)12(14)8-3-1-2-4-8/h5-8,12H,1-4,14H2/t12-/m0/s1
InChIKeyRIPVZCUGABBAOZ-LBPRGKRZSA-N
MW299.17 g/mol
LogP3.55
Rot. Bonds3

About (S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine

(S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine (PubChem CID 171225820) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is (S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine.

Molecular Properties

Compound Name(S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine
PubChem CID171225820
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name(S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine
SMILESN[C@H](c1ccc(Br)c([N+](=O)[O-])c1)C1CCCC1
InChIInChI=1S/C12H15BrN2O2/c13-10-6-5-9(7-11(10)15(16)17)12(14)8-3-1-2-4-8/h5-8,12H,1-4,14H2/t12-/m0/s1
InChIKeyRIPVZCUGABBAOZ-LBPRGKRZSA-N
XLogP3.55
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(R)-(4-bromo-3-nitrophenyl)-cyclopropylmethanamine;hydrochloride
CID 171206245
(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride
CID 171268496
(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride
CID 171268494
4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride
CID 171219479
(S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride
CID 171226525
(S)-cyclopentyl-(3-nitrophenyl)methanamine
CID 131494278
(R)-cyclopentyl-(3-nitrophenyl)methanamine
CID 130054477
5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171200370
(R)-(4-bromo-3-fluorophenyl)-cyclopentylmethanamine;hydrochloride
CID 171201791
(R)-cyclopentyl-(3-nitrophenyl)methanamine;hydrochloride
CID 171198023
(S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171221330
2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile
CID 130060051

Frequently Asked Questions

What is the IUPAC name of (S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine?
The IUPAC name of (S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine (CID 171225820) is (S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine.
What is the SMILES notation for (S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine?
The canonical SMILES for (S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine is N[C@H](c1ccc(Br)c([N+](=O)[O-])c1)C1CCCC1.
What is the InChIKey of (S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine?
The InChIKey is RIPVZCUGABBAOZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-10-6-5-9(7-11(10)15(16)17)12(14)8-3-1-2-4-8/h5-8,12H,1-4,14H2/t12-/m0/s1.
What are the key properties of (S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine?
(S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine has a molecular weight of 299.17 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine is sourced from PubChem (CID 171225820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).