N-(3-phenylbut-2-en-2-yl)dodecan-1-amine

C22H37N — CID 157062948

IUPACN-(3-phenylbut-2-en-2-yl)dodecan-1-amine
SMILESCCCCCCCCCCCCNC(C)=C(C)c1ccccc1
InChIInChI=1S/C22H37N/c1-4-5-6-7-8-9-10-11-12-16-19-23-21(3)20(2)22-17-14-13-15-18-22/h13-15,17-18,23H,4-12,16,19H2,1-3H3
InChIKeyABNOVEYBJRTAIL-UHFFFAOYSA-N
MW315.54 g/mol
LogP6.95
Rot. Bonds13

About N-(3-phenylbut-2-en-2-yl)dodecan-1-amine

N-(3-phenylbut-2-en-2-yl)dodecan-1-amine (PubChem CID 157062948) has the molecular formula C22H37N and a molecular weight of 315.54 g/mol. Its IUPAC name is N-(3-phenylbut-2-en-2-yl)dodecan-1-amine.

Molecular Properties

Compound NameN-(3-phenylbut-2-en-2-yl)dodecan-1-amine
PubChem CID157062948
Molecular FormulaC22H37N
Molecular Weight315.54 g/mol
Exact Mass315.29
IUPAC NameN-(3-phenylbut-2-en-2-yl)dodecan-1-amine
SMILESCCCCCCCCCCCCNC(C)=C(C)c1ccccc1
InChIInChI=1S/C22H37N/c1-4-5-6-7-8-9-10-11-12-16-19-23-21(3)20(2)22-17-14-13-15-18-22/h13-15,17-18,23H,4-12,16,19H2,1-3H3
InChIKeyABNOVEYBJRTAIL-UHFFFAOYSA-N
XLogP6.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.54
LogP ≤ 56.95
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

3-(octylamino)-1-phenylbut-2-en-1-one
CID 68524139
N-[3-(hexylamino)-3-oxopropyl]benzamide
CID 17154430
N-octadec-9-enylbenzamide
CID 54554566
N-[4-(tetradecylcarbamoylamino)phenyl]benzamide
CID 24820448
N-[3-oxo-3-(pentylamino)propyl]benzamide
CID 17154443
2-(hexylamino)-1-phenylethanone
CID 82101185
1-dodecyl-3-phenylurea
CID 3697946
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
N-dodecyl-2,2-diphenylacetamide
CID 5143289
hexane;1-phenylethanone
CID 160797049
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
N-decyl-3-sulfanylbenzamide
CID 107032454

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylbut-2-en-2-yl)dodecan-1-amine?
The IUPAC name of N-(3-phenylbut-2-en-2-yl)dodecan-1-amine (CID 157062948) is N-(3-phenylbut-2-en-2-yl)dodecan-1-amine.
What is the SMILES notation for N-(3-phenylbut-2-en-2-yl)dodecan-1-amine?
The canonical SMILES for N-(3-phenylbut-2-en-2-yl)dodecan-1-amine is CCCCCCCCCCCCNC(C)=C(C)c1ccccc1.
What is the InChIKey of N-(3-phenylbut-2-en-2-yl)dodecan-1-amine?
The InChIKey is ABNOVEYBJRTAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N/c1-4-5-6-7-8-9-10-11-12-16-19-23-21(3)20(2)22-17-14-13-15-18-22/h13-15,17-18,23H,4-12,16,19H2,1-3H3.
What are the key properties of N-(3-phenylbut-2-en-2-yl)dodecan-1-amine?
N-(3-phenylbut-2-en-2-yl)dodecan-1-amine has a molecular weight of 315.54 g/mol, XLogP of 6.95, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylbut-2-en-2-yl)dodecan-1-amine is sourced from PubChem (CID 157062948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).