(1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride

C11H17ClN2O2 — CID 171198272

IUPAC(1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride
SMILESCCC(C)[C@@H](N)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C11H16N2O2.ClH/c1-3-8(2)11(12)9-4-6-10(7-5-9)13(14)15;/h4-8,11H,3,12H2,1-2H3;1H/t8?,11-;/m1./s1
InChIKeySSYGNTGOGZGIPS-GILAUPEISA-N
MW244.72 g/mol
LogP3.06
Rot. Bonds4

About (1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride

(1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride (PubChem CID 171198272) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is (1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride
PubChem CID171198272
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name(1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride
SMILESCCC(C)[C@@H](N)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C11H16N2O2.ClH/c1-3-8(2)11(12)9-4-6-10(7-5-9)13(14)15;/h4-8,11H,3,12H2,1-2H3;1H/t8?,11-;/m1./s1
InChIKeySSYGNTGOGZGIPS-GILAUPEISA-N
XLogP3.06
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 53.06
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

1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
(1R)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
CID 171198410
(1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine
CID 102374995
propan-2-yl 2-(4-nitrophenyl)butanoate
CID 70365783
(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900008
(1R)-1-[4-(4-nitrophenoxy)phenyl]ethanamine
CID 78938194
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride
CID 119708450
1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171304997
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417

Frequently Asked Questions

What is the IUPAC name of (1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride?
The IUPAC name of (1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride (CID 171198272) is (1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride is CCC(C)[C@@H](N)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of (1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride?
The InChIKey is SSYGNTGOGZGIPS-GILAUPEISA-N. The full InChI is InChI=1S/C11H16N2O2.ClH/c1-3-8(2)11(12)9-4-6-10(7-5-9)13(14)15;/h4-8,11H,3,12H2,1-2H3;1H/t8?,11-;/m1./s1.
What are the key properties of (1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride?
(1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride has a molecular weight of 244.72 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171198272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).