N-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide

C15H21N3O3 — CID 79139820

IUPACN-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide
SMILESCC(NCCCC(=O)NC1CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O3/c1-11(12-4-2-5-14(10-12)18(20)21)16-9-3-6-15(19)17-13-7-8-13/h2,4-5,10-11,13,16H,3,6-9H2,1H3,(H,17,19)
InChIKeyYBFGAGOXTARMDT-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.30
Rot. Bonds8

About N-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide

N-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide (PubChem CID 79139820) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide
PubChem CID79139820
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide
SMILESCC(NCCCC(=O)NC1CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O3/c1-11(12-4-2-5-14(10-12)18(20)21)16-9-3-6-15(19)17-13-7-8-13/h2,4-5,10-11,13,16H,3,6-9H2,1H3,(H,17,19)
InChIKeyYBFGAGOXTARMDT-UHFFFAOYSA-N
XLogP2.30
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-3-[1-(3-nitrophenyl)ethylamino]propanamide
CID 79139425
N-cyclopropyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propanamide
CID 79380363
N-[2-[1-(3-nitrophenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115574213
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
N-cyclopropyl-4-[1-(3,5-dihydroxyphenyl)ethylamino]butanamide
CID 107706794
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684
2-[1-(3-nitrophenyl)ethylamino]ethylurea
CID 83110972

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide?
The IUPAC name of N-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide (CID 79139820) is N-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide is CC(NCCCC(=O)NC1CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide?
The InChIKey is YBFGAGOXTARMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11(12-4-2-5-14(10-12)18(20)21)16-9-3-6-15(19)17-13-7-8-13/h2,4-5,10-11,13,16H,3,6-9H2,1H3,(H,17,19).
What are the key properties of N-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide?
N-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide has a molecular weight of 291.35 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[1-(3-nitrophenyl)ethylamino]butanamide is sourced from PubChem (CID 79139820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).