2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide

C14H20ClN3O3 — CID 119696303

IUPAC2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide
SMILESCCC(C)C(N)C(=O)N(C)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-4-9(2)13(16)14(19)17(3)8-10-7-11(18(20)21)5-6-12(10)15/h5-7,9,13H,4,8,16H2,1-3H3
InChIKeyIQIFFYLHORWHDP-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.58
Rot. Bonds6

About 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide

2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide (PubChem CID 119696303) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide.

Molecular Properties

Compound Name2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide
PubChem CID119696303
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide
SMILESCCC(C)C(N)C(=O)N(C)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-4-9(2)13(16)14(19)17(3)8-10-7-11(18(20)21)5-6-12(10)15/h5-7,9,13H,4,8,16H2,1-3H3
InChIKeyIQIFFYLHORWHDP-UHFFFAOYSA-N
XLogP2.58
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.58
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

2-amino-N,3-dimethyl-N-[(3-nitrophenyl)methyl]pentanamide
CID 60944611
2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 60945232
(2R)-2-acetamido-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylbutanamide
CID 51481363
(2S)-2-amino-N-[(3,4-dichlorophenyl)methyl]-N,3-dimethylpentanamide
CID 61174614
(2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide
CID 61148730
2-amino-N-[(3,4-dichlorophenyl)methyl]-N,3-dimethylpentanamide;hydrochloride
CID 119683628
(2S,3S)-2-amino-N-[(2-hydroxyphenyl)methyl]-N,3-dimethylpentanamide
CID 61164001
N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
CID 71901006
N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide
CID 4526092
(2S,3S)-2-amino-N,3-dimethyl-N-[(2-methylphenyl)methyl]pentanamide
CID 61154727
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63479530

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide?
The IUPAC name of 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide (CID 119696303) is 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide.
What is the SMILES notation for 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide?
The canonical SMILES for 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide is CCC(C)C(N)C(=O)N(C)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide?
The InChIKey is IQIFFYLHORWHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-4-9(2)13(16)14(19)17(3)8-10-7-11(18(20)21)5-6-12(10)15/h5-7,9,13H,4,8,16H2,1-3H3.
What are the key properties of 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide?
2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide has a molecular weight of 313.79 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide is sourced from PubChem (CID 119696303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).