(1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride

C11H16BrClN2O2 — CID 171206231

IUPAC(1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride
SMILESCCCC[C@@H](N)c1ccc(Br)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H15BrN2O2.ClH/c1-2-3-4-10(13)8-5-6-9(12)11(7-8)14(15)16;/h5-7,10H,2-4,13H2,1H3;1H/t10-;/m1./s1
InChIKeyVGNXXBCWUVLRJT-HNCPQSOCSA-N
MW323.62 g/mol
LogP3.97
Rot. Bonds5

About (1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride

(1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride (PubChem CID 171206231) has the molecular formula C11H16BrClN2O2 and a molecular weight of 323.62 g/mol. Its IUPAC name is (1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride
PubChem CID171206231
Molecular FormulaC11H16BrClN2O2
Molecular Weight323.62 g/mol
Exact Mass322.01
IUPAC Name(1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride
SMILESCCCC[C@@H](N)c1ccc(Br)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H15BrN2O2.ClH/c1-2-3-4-10(13)8-5-6-9(12)11(7-8)14(15)16;/h5-7,10H,2-4,13H2,1H3;1H/t10-;/m1./s1
InChIKeyVGNXXBCWUVLRJT-HNCPQSOCSA-N
XLogP3.97
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.62
LogP ≤ 53.97
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

(1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171206218
(4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol
CID 171225842
4-[(1R)-1-aminohexyl]-2-nitrophenol;hydrochloride
CID 171199939
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171268512
2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile
CID 130060051
(1S)-1-(3,4-dibromophenyl)hexan-1-amine
CID 171235073
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol
CID 171268511
(1R)-1-(3-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171200915
1-(4-nitrophenyl)hexan-1-amine
CID 139623106
(R)-(4-bromo-3-nitrophenyl)-cyclopropylmethanamine;hydrochloride
CID 171206245
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride (CID 171206231) is (1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride is CCCC[C@@H](N)c1ccc(Br)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of (1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride?
The InChIKey is VGNXXBCWUVLRJT-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H15BrN2O2.ClH/c1-2-3-4-10(13)8-5-6-9(12)11(7-8)14(15)16;/h5-7,10H,2-4,13H2,1H3;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride?
(1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride has a molecular weight of 323.62 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride is sourced from PubChem (CID 171206231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).