N-(3-aminopropyl)cyclooctatetraenecarboxamide

C12H16N2O — CID 172858129

IUPACN-(3-aminopropyl)cyclooctatetraenecarboxamide
SMILESNCCCNC(=O)C1=CC=CC=CC=C1
InChIInChI=1S/C12H16N2O/c13-9-6-10-14-12(15)11-7-4-2-1-3-5-8-11/h1-5,7-8H,6,9-10,13H2,(H,14,15)
InChIKeyYZKBOBQDNIVIGX-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.06
Rot. Bonds4

About N-(3-aminopropyl)cyclooctatetraenecarboxamide

N-(3-aminopropyl)cyclooctatetraenecarboxamide (PubChem CID 172858129) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is N-(3-aminopropyl)cyclooctatetraenecarboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)cyclooctatetraenecarboxamide
PubChem CID172858129
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC NameN-(3-aminopropyl)cyclooctatetraenecarboxamide
SMILESNCCCNC(=O)C1=CC=CC=CC=C1
InChIInChI=1S/C12H16N2O/c13-9-6-10-14-12(15)11-7-4-2-1-3-5-8-11/h1-5,7-8H,6,9-10,13H2,(H,14,15)
InChIKeyYZKBOBQDNIVIGX-UHFFFAOYSA-N
XLogP1.06
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-aminopropyl)benzene-1,4-dicarboxamide
CID 11053215
1-(2-aminoethyl)-3-(3-aminopropyl)urea
CID 154943147
4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide
CID 123259789
1-N,2-N-bis(4-aminobutyl)benzene-1,2-dicarboxamide
CID 171064318
(1E,5Z,7Z)-N-(6-hydrazinylhexyl)cycloocta-1,5,7-triene-1-carboxamide
CID 177166188
N-(3-aminopropyl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 110833086
3-aminopropylcarbamic acid
CID 3023499
4-amino-N-(3-aminopropyl)-2-methylbutanamide
CID 80543775
N-(3-aminopropyl)-5-methylsulfanylfuran-2-carboxamide
CID 119406286
N-(3-aminopropyl)-1,2-oxazole-5-carboxamide
CID 62268259
N-(3-aminopropyl)-5-chloro-2-methylbenzamide
CID 82883577
N-(3-aminopropyl)-2,5-dibromobenzamide
CID 114368344

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)cyclooctatetraenecarboxamide?
The IUPAC name of N-(3-aminopropyl)cyclooctatetraenecarboxamide (CID 172858129) is N-(3-aminopropyl)cyclooctatetraenecarboxamide.
What is the SMILES notation for N-(3-aminopropyl)cyclooctatetraenecarboxamide?
The canonical SMILES for N-(3-aminopropyl)cyclooctatetraenecarboxamide is NCCCNC(=O)C1=CC=CC=CC=C1.
What is the InChIKey of N-(3-aminopropyl)cyclooctatetraenecarboxamide?
The InChIKey is YZKBOBQDNIVIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c13-9-6-10-14-12(15)11-7-4-2-1-3-5-8-11/h1-5,7-8H,6,9-10,13H2,(H,14,15).
What are the key properties of N-(3-aminopropyl)cyclooctatetraenecarboxamide?
N-(3-aminopropyl)cyclooctatetraenecarboxamide has a molecular weight of 204.27 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)cyclooctatetraenecarboxamide is sourced from PubChem (CID 172858129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).