(1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride

C9H13BrClN3O2 — CID 171206218

IUPAC(1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@@H](N)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C9H12BrN3O2.ClH/c10-7-2-1-6(8(12)3-4-11)5-9(7)13(14)15;/h1-2,5,8H,3-4,11-12H2;1H/t8-;/m1./s1
InChIKeyDDOLTYXZVKSUCN-DDWIOCJRSA-N
MW310.58 g/mol
LogP2.13
Rot. Bonds4

About (1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride

(1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride (PubChem CID 171206218) has the molecular formula C9H13BrClN3O2 and a molecular weight of 310.58 g/mol. Its IUPAC name is (1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride
PubChem CID171206218
Molecular FormulaC9H13BrClN3O2
Molecular Weight310.58 g/mol
Exact Mass308.99
IUPAC Name(1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@@H](N)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C9H12BrN3O2.ClH/c10-7-2-1-6(8(12)3-4-11)5-9(7)13(14)15;/h1-2,5,8H,3-4,11-12H2;1H/t8-;/m1./s1
InChIKeyDDOLTYXZVKSUCN-DDWIOCJRSA-N
XLogP2.13
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.58
LogP ≤ 52.13
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

(1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride
CID 171206231
(4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol
CID 171225842
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine
CID 171206979
(R)-(4-bromo-3-nitrophenyl)-cyclopropylmethanamine;hydrochloride
CID 171206245
(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,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol
CID 171268511
(1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine
CID 171202812
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
(1R)-1-(4-bromo-3-nitrophenyl)-2-iodoethanol
CID 139986191
(1R)-1-(4-chloro-3-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 171225892

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride?
The IUPAC name of (1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride (CID 171206218) is (1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for (1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride is Cl.NCC[C@@H](N)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of (1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride?
The InChIKey is DDOLTYXZVKSUCN-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H12BrN3O2.ClH/c10-7-2-1-6(8(12)3-4-11)5-9(7)13(14)15;/h1-2,5,8H,3-4,11-12H2;1H/t8-;/m1./s1.
What are the key properties of (1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride?
(1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride has a molecular weight of 310.58 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 171206218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).