3-methyl-3-(4-nitrophenyl)butan-1-amine

C11H16N2O2 — CID 67545065

IUPAC3-methyl-3-(4-nitrophenyl)butan-1-amine
SMILESCC(C)(CCN)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O2/c1-11(2,7-8-12)9-3-5-10(6-4-9)13(14)15/h3-6H,7-8,12H2,1-2H3
InChIKeyGNSSMPAHHHHVEX-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.22
Rot. Bonds4

About 3-methyl-3-(4-nitrophenyl)butan-1-amine

3-methyl-3-(4-nitrophenyl)butan-1-amine (PubChem CID 67545065) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-methyl-3-(4-nitrophenyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-3-(4-nitrophenyl)butan-1-amine
PubChem CID67545065
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-methyl-3-(4-nitrophenyl)butan-1-amine
SMILESCC(C)(CCN)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O2/c1-11(2,7-8-12)9-3-5-10(6-4-9)13(14)15/h3-6H,7-8,12H2,1-2H3
InChIKeyGNSSMPAHHHHVEX-UHFFFAOYSA-N
XLogP2.22
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.22
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

2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 165494017
2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide
CID 59017476
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
tert-butyl-dimethyl-[2-methyl-2-(4-nitrophenyl)propoxy]silane
CID 58994475
N-(1-amino-2-methylpropan-2-yl)-4-nitrobenzamide;hydrochloride
CID 119521328
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
1-(2-methylbut-3-en-2-yl)-4-nitrobenzene
CID 167337494
1-(4-nitrophenyl)-1-pyridin-4-ylethanamine
CID 67390601
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
3-amino-2,2-dimethyl-N-(4-nitrophenyl)propanamide
CID 113307498

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-nitrophenyl)butan-1-amine?
The IUPAC name of 3-methyl-3-(4-nitrophenyl)butan-1-amine (CID 67545065) is 3-methyl-3-(4-nitrophenyl)butan-1-amine.
What is the SMILES notation for 3-methyl-3-(4-nitrophenyl)butan-1-amine?
The canonical SMILES for 3-methyl-3-(4-nitrophenyl)butan-1-amine is CC(C)(CCN)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-3-(4-nitrophenyl)butan-1-amine?
The InChIKey is GNSSMPAHHHHVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-11(2,7-8-12)9-3-5-10(6-4-9)13(14)15/h3-6H,7-8,12H2,1-2H3.
What are the key properties of 3-methyl-3-(4-nitrophenyl)butan-1-amine?
3-methyl-3-(4-nitrophenyl)butan-1-amine has a molecular weight of 208.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-nitrophenyl)butan-1-amine is sourced from PubChem (CID 67545065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).