N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide

C14H21N3O3 — CID 60945755

IUPACN-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-11(2)15-9-8-14(18)16(3)10-12-6-4-5-7-13(12)17(19)20/h4-7,11,15H,8-10H2,1-3H3
InChIKeyLMLSMHAYXAGSJY-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.94
Rot. Bonds7

About N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide

N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide (PubChem CID 60945755) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide
PubChem CID60945755
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-11(2)15-9-8-14(18)16(3)10-12-6-4-5-7-13(12)17(19)20/h4-7,11,15H,8-10H2,1-3H3
InChIKeyLMLSMHAYXAGSJY-UHFFFAOYSA-N
XLogP1.94
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.94
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-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 79200307
N-methyl-N-[(2-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)propanamide
CID 112832707
N-methyl-N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686813
2-(1-aminocyclobutyl)-N-methyl-N-[(2-nitrophenyl)methyl]acetamide
CID 75424637
2-[2-[methyl-[(2-nitrophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 115586778
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
1-amino-N-methyl-N-[(2-nitrophenyl)methyl]cyclopentane-1-carboxamide
CID 60946127
4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide
CID 80542921
4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide
CID 66679326
N-methyl-N-(2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 134058659
2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 60945232
N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide
CID 112726699

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide?
The IUPAC name of N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide (CID 60945755) is N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide.
What is the SMILES notation for N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide?
The canonical SMILES for N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide is CC(C)NCCC(=O)N(C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide?
The InChIKey is LMLSMHAYXAGSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-11(2)15-9-8-14(18)16(3)10-12-6-4-5-7-13(12)17(19)20/h4-7,11,15H,8-10H2,1-3H3.
What are the key properties of N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide?
N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide has a molecular weight of 279.34 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide is sourced from PubChem (CID 60945755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).