3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide

C12H16ClN3O3 — CID 81076302

IUPAC3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide
SMILESCCC(CN)CC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O3/c1-2-8(7-14)5-12(17)15-10-6-9(13)3-4-11(10)16(18)19/h3-4,6,8H,2,5,7,14H2,1H3,(H,15,17)
InChIKeyBTLWRLJRVWWROH-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.56
Rot. Bonds6

About 3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide

3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide (PubChem CID 81076302) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide
PubChem CID81076302
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide
SMILESCCC(CN)CC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O3/c1-2-8(7-14)5-12(17)15-10-6-9(13)3-4-11(10)16(18)19/h3-4,6,8H,2,5,7,14H2,1H3,(H,15,17)
InChIKeyBTLWRLJRVWWROH-UHFFFAOYSA-N
XLogP2.56
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.56
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-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide
CID 60646934
3-(aminomethyl)-N-(4-methyl-3-nitrophenyl)pentanamide
CID 81071699
2-amino-N-(5-chloro-2-nitrophenyl)pentanamide
CID 43703652
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7229805
N-(5-chloro-2-nitrophenyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9336439
2-[[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 9433109
2-amino-N-(5-chloro-2-nitrophenyl)-3-methoxypropanamide
CID 81082919
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723969
3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid
CID 114897912
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 9304248
N-(5-chloro-2-nitrophenyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 9331654

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide?
The IUPAC name of 3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide (CID 81076302) is 3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide.
What is the SMILES notation for 3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide?
The canonical SMILES for 3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide is CCC(CN)CC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide?
The InChIKey is BTLWRLJRVWWROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-2-8(7-14)5-12(17)15-10-6-9(13)3-4-11(10)16(18)19/h3-4,6,8H,2,5,7,14H2,1H3,(H,15,17).
What are the key properties of 3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide?
3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide has a molecular weight of 285.73 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(5-chloro-2-nitrophenyl)pentanamide is sourced from PubChem (CID 81076302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).