N-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide

C14H24N2O — CID 143526100

IUPACN-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)C1=CC=C(C(=O)NCCCCN)CC1
InChIInChI=1S/C14H24N2O/c1-11(2)12-5-7-13(8-6-12)14(17)16-10-4-3-9-15/h5,7,11H,3-4,6,8-10,15H2,1-2H3,(H,16,17)
InChIKeyXIVAZJQUKNLYJU-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.14
Rot. Bonds6

About N-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide

N-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 143526100) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide
PubChem CID143526100
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC NameN-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)C1=CC=C(C(=O)NCCCCN)CC1
InChIInChI=1S/C14H24N2O/c1-11(2)12-5-7-13(8-6-12)14(17)16-10-4-3-9-15/h5,7,11H,3-4,6,8-10,15H2,1-2H3,(H,16,17)
InChIKeyXIVAZJQUKNLYJU-UHFFFAOYSA-N
XLogP2.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.14
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

(1S,4R,5R,6S)-N-(2-methylpropyl)-5-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide
CID 11259394
(1S,4R,5R,6S)-N-(2-methylpropyl)-6-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,5-dipentylcyclohex-2-ene-1-carboxamide
CID 53243800
N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide
CID 72773054
(1E)-N-butylcyclooctene-1-carboxamide
CID 134988362
5-fluoro-3-[(2R)-heptan-2-yl]-1H-pyridin-2-one
CID 70802318
(4R)-4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohexene-1-carboxamide
CID 89423528
N-[(2S)-1-fluoro-3-methylbutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide
CID 123678126
2-(2-fluoro-3-prop-1-en-2-ylcycloprop-2-en-1-yl)-N-pentan-3-ylbut-2-enamide
CID 123711811
4,5-Difluoro-5-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-diene-1-carboxamide
CID 142793354
(3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine
CID 144747433
6-fluoro-N-(2-piperidin-1-ylethyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide
CID 164112082
N-propan-2-ylcyclohexene-1-carboxamide
CID 21726912

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide (CID 143526100) is N-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide is CC(C)C1=CC=C(C(=O)NCCCCN)CC1.
What is the InChIKey of N-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is XIVAZJQUKNLYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-11(2)12-5-7-13(8-6-12)14(17)16-10-4-3-9-15/h5,7,11H,3-4,6,8-10,15H2,1-2H3,(H,16,17).
What are the key properties of N-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide?
N-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 236.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-4-propan-2-ylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 143526100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).