(2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide

C13H19N3O3 — CID 94460302

IUPAC(2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide
SMILESCCCC[C@H](N)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-2-3-7-12(14)13(17)15-9-10-5-4-6-11(8-10)16(18)19/h4-6,8,12H,2-3,7,9,14H2,1H3,(H,15,17)/t12-/m0/s1
InChIKeyFHKHZDXPQBVSPY-LBPRGKRZSA-N
MW265.31 g/mol
LogP1.73
Rot. Bonds7

About (2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide

(2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide (PubChem CID 94460302) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide
PubChem CID94460302
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide
SMILESCCCC[C@H](N)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-2-3-7-12(14)13(17)15-9-10-5-4-6-11(8-10)16(18)19/h4-6,8,12H,2-3,7,9,14H2,1H3,(H,15,17)/t12-/m0/s1
InChIKeyFHKHZDXPQBVSPY-LBPRGKRZSA-N
XLogP1.73
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.73
H-Bond Donors ≤ 52
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-(aminomethyl)-N-[(3-nitrophenyl)methyl]pentanamide
CID 65227942
(2S)-2-amino-3-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 55084111
(2S)-2-amino-N-[(3-bromophenyl)methyl]hexanamide
CID 103831227
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
(2S)-2-amino-N-[(3-propylphenyl)methyl]heptanamide
CID 118439878
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347
3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 62726682
3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid
CID 116537087
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]pentanamide
CID 107568769
2-amino-N-(3-nitrophenyl)pentanamide
CID 113223757

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide?
The IUPAC name of (2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide (CID 94460302) is (2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide?
The canonical SMILES for (2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide is CCCC[C@H](N)C(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide?
The InChIKey is FHKHZDXPQBVSPY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-3-7-12(14)13(17)15-9-10-5-4-6-11(8-10)16(18)19/h4-6,8,12H,2-3,7,9,14H2,1H3,(H,15,17)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide?
(2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide has a molecular weight of 265.31 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide is sourced from PubChem (CID 94460302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).