1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one

C14H20N2O3 — CID 174655658

IUPAC1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one
SMILESCC[C@@H](N)c1ccc(C(=O)CC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3/c1-4-12(15)10-5-6-11(13(8-10)16(18)19)14(17)7-9(2)3/h5-6,8-9,12H,4,7,15H2,1-3H3/t12-/m1/s1
InChIKeyWXFRCGRQFNRAKT-GFCCVEGCSA-N
MW264.32 g/mol
LogP3.23
Rot. Bonds6

About 1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one

1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one (PubChem CID 174655658) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one
PubChem CID174655658
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one
SMILESCC[C@@H](N)c1ccc(C(=O)CC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3/c1-4-12(15)10-5-6-11(13(8-10)16(18)19)14(17)7-9(2)3/h5-6,8-9,12H,4,7,15H2,1-3H3/t12-/m1/s1
InChIKeyWXFRCGRQFNRAKT-GFCCVEGCSA-N
XLogP3.23
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.23
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-(4-fluoro-3-nitrophenyl)propan-1-amine
CID 55272353
4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid
CID 66514959
3-bromo-1-[4-(difluoromethyl)-2-nitrophenyl]propan-1-one
CID 134624903
4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride
CID 171219495
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699
1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one
CID 10061973
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
CID 171226600
3-amino-3-(4-fluoro-3-nitrophenyl)propanamide
CID 170875972
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
CID 52950301
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one (CID 174655658) is 1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one is CC[C@@H](N)c1ccc(C(=O)CC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one?
The InChIKey is WXFRCGRQFNRAKT-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-12(15)10-5-6-11(13(8-10)16(18)19)14(17)7-9(2)3/h5-6,8-9,12H,4,7,15H2,1-3H3/t12-/m1/s1.
What are the key properties of 1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one?
1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one has a molecular weight of 264.32 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-aminopropyl]-2-nitrophenyl]-3-methylbutan-1-one is sourced from PubChem (CID 174655658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).