N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine

C16H26N2O3 — CID 83003499

IUPACN,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine
SMILESCNC(Cc1ccc([N+](=O)[O-])c(OC(C)C)c1)C(C)(C)C
InChIInChI=1S/C16H26N2O3/c1-11(2)21-14-9-12(7-8-13(14)18(19)20)10-15(17-6)16(3,4)5/h7-9,11,15,17H,10H2,1-6H3
InChIKeyKTLHSQNDPDTTHG-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.56
Rot. Bonds6

About N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine

N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine (PubChem CID 83003499) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine.

Molecular Properties

Compound NameN,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine
PubChem CID83003499
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC NameN,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine
SMILESCNC(Cc1ccc([N+](=O)[O-])c(OC(C)C)c1)C(C)(C)C
InChIInChI=1S/C16H26N2O3/c1-11(2)21-14-9-12(7-8-13(14)18(19)20)10-15(17-6)16(3,4)5/h7-9,11,15,17H,10H2,1-6H3
InChIKeyKTLHSQNDPDTTHG-UHFFFAOYSA-N
XLogP3.56
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.56
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

4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine
CID 175048104
N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine
CID 63677111
4-(2-chloro-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
CID 83013415
4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
CID 83013499
1-cyclopropyl-N-ethyl-2-(4-nitro-3-propan-2-yloxyphenyl)ethanamine
CID 83003504
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one
CID 83013412
N-methyl-3-(4-nitro-3-propan-2-yloxyphenyl)pentan-2-amine
CID 83013252
N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 65342234
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774

Frequently Asked Questions

What is the IUPAC name of N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine?
The IUPAC name of N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine (CID 83003499) is N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine.
What is the SMILES notation for N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine?
The canonical SMILES for N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine is CNC(Cc1ccc([N+](=O)[O-])c(OC(C)C)c1)C(C)(C)C.
What is the InChIKey of N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine?
The InChIKey is KTLHSQNDPDTTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-11(2)21-14-9-12(7-8-13(14)18(19)20)10-15(17-6)16(3,4)5/h7-9,11,15,17H,10H2,1-6H3.
What are the key properties of N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine?
N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine has a molecular weight of 294.40 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine is sourced from PubChem (CID 83003499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).