4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine

C14H22N2O3 — CID 54915420

IUPAC4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine
SMILESCC(C)CC(C)NCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O3/c1-11(2)10-12(3)15-8-9-19-14-6-4-13(5-7-14)16(17)18/h4-7,11-12,15H,8-10H2,1-3H3
InChIKeyPRAKDAUZXPCDRW-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.00
Rot. Bonds8

About 4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine

4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine (PubChem CID 54915420) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine.

Molecular Properties

Compound Name4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine
PubChem CID54915420
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine
SMILESCC(C)CC(C)NCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O3/c1-11(2)10-12(3)15-8-9-19-14-6-4-13(5-7-14)16(17)18/h4-7,11-12,15H,8-10H2,1-3H3
InChIKeyPRAKDAUZXPCDRW-UHFFFAOYSA-N
XLogP3.00
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine
CID 2182561
1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine
CID 64631837
2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine
CID 61469674
2-methylsulfanyl-3-[2-(4-nitrophenoxy)ethylamino]butan-1-ol
CID 106160895
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
[4-(3-methylbutoxy)phenyl]-(4-nitrophenyl)diazene
CID 177395808
4-methyl-N-(3-phenoxypropyl)pentan-2-amine
CID 62380766
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine?
The IUPAC name of 4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine (CID 54915420) is 4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine.
What is the SMILES notation for 4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine?
The canonical SMILES for 4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine is CC(C)CC(C)NCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine?
The InChIKey is PRAKDAUZXPCDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-11(2)10-12(3)15-8-9-19-14-6-4-13(5-7-14)16(17)18/h4-7,11-12,15H,8-10H2,1-3H3.
What are the key properties of 4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine?
4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine has a molecular weight of 266.34 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine is sourced from PubChem (CID 54915420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).