N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide

C13H17N3O3 — CID 43596318

IUPACN-[3-(cyclopropylamino)propyl]-2-nitrobenzamide
SMILESO=C(NCCCNC1CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c17-13(15-9-3-8-14-10-6-7-10)11-4-1-2-5-12(11)16(18)19/h1-2,4-5,10,14H,3,6-9H2,(H,15,17)
InChIKeyWIWCWVFDKDKBFI-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.47
Rot. Bonds7

About N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide

N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide (PubChem CID 43596318) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(cyclopropylamino)propyl]-2-nitrobenzamide
PubChem CID43596318
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-[3-(cyclopropylamino)propyl]-2-nitrobenzamide
SMILESO=C(NCCCNC1CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c17-13(15-9-3-8-14-10-6-7-10)11-4-1-2-5-12(11)16(18)19/h1-2,4-5,10,14H,3,6-9H2,(H,15,17)
InChIKeyWIWCWVFDKDKBFI-UHFFFAOYSA-N
XLogP1.47
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.47
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-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 91645413
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
N-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
N-[3-(cyclopropylamino)propyl]-2-iodobenzamide
CID 43596355
methyl 6-[(2-nitrobenzoyl)amino]hexanoate
CID 31839179
N-[3-(diethylamino)propyl]-2-nitrobenzamide
CID 3286089
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043
N-(4-isocyanocyclohexyl)-2-nitrobenzamide
CID 123970448
2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide
CID 107983057
5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid
CID 61404474
N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297688

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide?
The IUPAC name of N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide (CID 43596318) is N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide?
The canonical SMILES for N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide is O=C(NCCCNC1CC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide?
The InChIKey is WIWCWVFDKDKBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c17-13(15-9-3-8-14-10-6-7-10)11-4-1-2-5-12(11)16(18)19/h1-2,4-5,10,14H,3,6-9H2,(H,15,17).
What are the key properties of N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide?
N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide has a molecular weight of 263.30 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide is sourced from PubChem (CID 43596318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).