butan-1-amine;dodecylbenzene

C22H41N — CID 158824240

IUPACbutan-1-amine;dodecylbenzene
SMILESCCCCCCCCCCCCc1ccccc1.CCCCN
InChIInChI=1S/C18H30.C4H11N/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-2-3-4-5/h11,13-14,16-17H,2-10,12,15H2,1H3;2-5H2,1H3
InChIKeyIWGGYVAIRUVRIM-UHFFFAOYSA-N
MW319.58 g/mol
LogP6.90
Rot. Bonds13

About butan-1-amine;dodecylbenzene

butan-1-amine;dodecylbenzene (PubChem CID 158824240) has the molecular formula C22H41N and a molecular weight of 319.58 g/mol. Its IUPAC name is butan-1-amine;dodecylbenzene.

Molecular Properties

Compound Namebutan-1-amine;dodecylbenzene
PubChem CID158824240
Molecular FormulaC22H41N
Molecular Weight319.58 g/mol
Exact Mass319.32
IUPAC Namebutan-1-amine;dodecylbenzene
SMILESCCCCCCCCCCCCc1ccccc1.CCCCN
InChIInChI=1S/C18H30.C4H11N/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-2-3-4-5/h11,13-14,16-17H,2-10,12,15H2,1H3;2-5H2,1H3
InChIKeyIWGGYVAIRUVRIM-UHFFFAOYSA-N
XLogP6.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.58
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
sodium;hydride;pentadecylbenzene
CID 173461904
potassium;hydride;octadecylbenzene
CID 173344678
13-phenyltridecan-1-amine
CID 19801439

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;dodecylbenzene?
The IUPAC name of butan-1-amine;dodecylbenzene (CID 158824240) is butan-1-amine;dodecylbenzene.
What is the SMILES notation for butan-1-amine;dodecylbenzene?
The canonical SMILES for butan-1-amine;dodecylbenzene is CCCCCCCCCCCCc1ccccc1.CCCCN.
What is the InChIKey of butan-1-amine;dodecylbenzene?
The InChIKey is IWGGYVAIRUVRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.C4H11N/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-2-3-4-5/h11,13-14,16-17H,2-10,12,15H2,1H3;2-5H2,1H3.
What are the key properties of butan-1-amine;dodecylbenzene?
butan-1-amine;dodecylbenzene has a molecular weight of 319.58 g/mol, XLogP of 6.90, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;dodecylbenzene is sourced from PubChem (CID 158824240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).