N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine

C19H27N3O3 — CID 148922718

IUPACN-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine
SMILES[C-]#[N+]C[C@@H](C)c1ccc(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O3/c1-14(2)13-21(17-7-9-25-10-8-17)18-6-5-16(15(3)12-20-4)11-19(18)22(23)24/h5-6,11,14-15,17H,7-10,12-13H2,1-3H3/t15-/m1/s1
InChIKeyPKJUELSZZHBYSN-OAHLLOKOSA-N
MW345.44 g/mol
LogP4.26
Rot. Bonds7

About N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine

N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine (PubChem CID 148922718) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine.

Molecular Properties

Compound NameN-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine
PubChem CID148922718
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine
SMILES[C-]#[N+]C[C@@H](C)c1ccc(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O3/c1-14(2)13-21(17-7-9-25-10-8-17)18-6-5-16(15(3)12-20-4)11-19(18)22(23)24/h5-6,11,14-15,17H,7-10,12-13H2,1-3H3/t15-/m1/s1
InChIKeyPKJUELSZZHBYSN-OAHLLOKOSA-N
XLogP4.26
TPSA59.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-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

4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 146553061
N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine
CID 145351291
2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde
CID 122587142
methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 156632513
methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 142383605
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
(3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid
CID 135151898
(1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol
CID 82743094
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 63372699
N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide
CID 135171855

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine?
The IUPAC name of N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine (CID 148922718) is N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine.
What is the SMILES notation for N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine?
The canonical SMILES for N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine is [C-]#[N+]C[C@@H](C)c1ccc(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine?
The InChIKey is PKJUELSZZHBYSN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14(2)13-21(17-7-9-25-10-8-17)18-6-5-16(15(3)12-20-4)11-19(18)22(23)24/h5-6,11,14-15,17H,7-10,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine?
N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine has a molecular weight of 345.44 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine is sourced from PubChem (CID 148922718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).