2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide

C14H21N3O3 — CID 60927746

IUPAC2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
SMILESCCC(C)C(N)C(=O)NC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-4-9(2)13(15)14(18)16-10(3)11-6-5-7-12(8-11)17(19)20/h5-10,13H,4,15H2,1-3H3,(H,16,18)
InChIKeyAMQSANDHXDDNSP-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.15
Rot. Bonds6

About 2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide

2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide (PubChem CID 60927746) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide.

Molecular Properties

Compound Name2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
PubChem CID60927746
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
SMILESCCC(C)C(N)C(=O)NC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-4-9(2)13(15)14(18)16-10(3)11-6-5-7-12(8-11)17(19)20/h5-10,13H,4,15H2,1-3H3,(H,16,18)
InChIKeyAMQSANDHXDDNSP-UHFFFAOYSA-N
XLogP2.15
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.15
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

(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride
CID 119287283
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid
CID 64895714
3-amino-2-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55104277
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453
(2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide
CID 81376335
(2S,3S)-2-amino-3-methyl-N-[(1R)-1-phenylethyl]pentanamide
CID 11565273
2-amino-3-methyl-N-(1-phenylethyl)pentanamide
CID 21475942
(2S,3S)-2-amino-3-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]pentanamide
CID 61178738
2-amino-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-methylpentanamide
CID 81373790
(2S,3S)-2-amino-3-methyl-N-[(1R)-1-phenylethyl]pentanamide;hydrochloride
CID 11565272
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide?
The IUPAC name of 2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide (CID 60927746) is 2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide.
What is the SMILES notation for 2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide?
The canonical SMILES for 2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide is CCC(C)C(N)C(=O)NC(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide?
The InChIKey is AMQSANDHXDDNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-9(2)13(15)14(18)16-10(3)11-6-5-7-12(8-11)17(19)20/h5-10,13H,4,15H2,1-3H3,(H,16,18).
What are the key properties of 2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide?
2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide has a molecular weight of 279.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide is sourced from PubChem (CID 60927746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).