2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide

C14H21N3O3 — CID 60945232

IUPAC2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide
SMILESCCC(C)C(N)C(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-4-10(2)13(15)14(18)16(3)9-11-7-5-6-8-12(11)17(19)20/h5-8,10,13H,4,9,15H2,1-3H3
InChIKeyLXRLTPBMAIVMPE-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.93
Rot. Bonds6

About 2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide

2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide (PubChem CID 60945232) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide.

Molecular Properties

Compound Name2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide
PubChem CID60945232
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide
SMILESCCC(C)C(N)C(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-4-10(2)13(15)14(18)16(3)9-11-7-5-6-8-12(11)17(19)20/h5-8,10,13H,4,9,15H2,1-3H3
InChIKeyLXRLTPBMAIVMPE-UHFFFAOYSA-N
XLogP1.93
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.93
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

(2S,3S)-2-amino-N-[(2-hydroxyphenyl)methyl]-N,3-dimethylpentanamide
CID 61164001
(2S,3S)-2-amino-N,3-dimethyl-N-[(2-methylphenyl)methyl]pentanamide
CID 61154727
4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide
CID 80542921
2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide
CID 119696303
3-amino-2-methoxy-N-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 106112051
2-amino-N,3-dimethyl-N-[(3-nitrophenyl)methyl]pentanamide
CID 60944611
N-methyl-N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686813
2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 116676410
4-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 79200307
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid
CID 71405636
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide?
The IUPAC name of 2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide (CID 60945232) is 2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide.
What is the SMILES notation for 2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide?
The canonical SMILES for 2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide is CCC(C)C(N)C(=O)N(C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide?
The InChIKey is LXRLTPBMAIVMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-10(2)13(15)14(18)16(3)9-11-7-5-6-8-12(11)17(19)20/h5-8,10,13H,4,9,15H2,1-3H3.
What are the key properties of 2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide?
2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide has a molecular weight of 279.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide is sourced from PubChem (CID 60945232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).