1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide

C12H19BrN2O2 — CID 171150478

IUPAC1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide
SMILESBr.CC(C)NC(C)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O2.BrH/c1-9(2)13-10(3)8-11-4-6-12(7-5-11)14(15)16;/h4-7,9-10,13H,8H2,1-3H3;1H
InChIKeyKAJSJAQICHXENB-UHFFFAOYSA-N
MW303.20 g/mol
LogP3.10
Rot. Bonds5

About 1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide

1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide (PubChem CID 171150478) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide
PubChem CID171150478
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide
SMILESBr.CC(C)NC(C)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O2.BrH/c1-9(2)13-10(3)8-11-4-6-12(7-5-11)14(15)16;/h4-7,9-10,13H,8H2,1-3H3;1H
InChIKeyKAJSJAQICHXENB-UHFFFAOYSA-N
XLogP3.10
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.10
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

N-hydroxy-3-(4-nitrophenyl)-2-(propan-2-ylamino)propanamide
CID 23148382
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one
CID 153439947
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
5-methyl-1-(4-nitrophenyl)hexan-2-ol
CID 63017698
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide?
The IUPAC name of 1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide (CID 171150478) is 1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide.
What is the SMILES notation for 1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide?
The canonical SMILES for 1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide is Br.CC(C)NC(C)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide?
The InChIKey is KAJSJAQICHXENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.BrH/c1-9(2)13-10(3)8-11-4-6-12(7-5-11)14(15)16;/h4-7,9-10,13H,8H2,1-3H3;1H.
What are the key properties of 1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide?
1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide has a molecular weight of 303.20 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide is sourced from PubChem (CID 171150478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).