1-(1-adamantyl)-N-propylbut-3-en-1-amine

C17H29N — CID 63420002

IUPAC1-(1-adamantyl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29N/c1-3-5-16(18-6-4-2)17-10-13-7-14(11-17)9-15(8-13)12-17/h3,13-16,18H,1,4-12H2,2H3
InChIKeyQCVVCARDSCGAQU-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.15
Rot. Bonds6

About 1-(1-adamantyl)-N-propylbut-3-en-1-amine

1-(1-adamantyl)-N-propylbut-3-en-1-amine (PubChem CID 63420002) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-propylbut-3-en-1-amine
PubChem CID63420002
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name1-(1-adamantyl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29N/c1-3-5-16(18-6-4-2)17-10-13-7-14(11-17)9-15(8-13)12-17/h3,13-16,18H,1,4-12H2,2H3
InChIKeyQCVVCARDSCGAQU-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 155522234
CID 155522234
CID 16076558
CID 16076558
CID 64315551
CID 64315551
CID 84084925
CID 84084925
CID 177845977
CID 177845977
CID 177845981
CID 177845981
CID 35986
CID 35986
CID 21973930
CID 21973930
CID 21974001
CID 21974001
CID 21974164
CID 21974164
CID 21974216
CID 21974216
CID 65577054
CID 65577054

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-propylbut-3-en-1-amine?
The IUPAC name of 1-(1-adamantyl)-N-propylbut-3-en-1-amine (CID 63420002) is 1-(1-adamantyl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(1-adamantyl)-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(1-adamantyl)-N-propylbut-3-en-1-amine is C=CCC(NCCC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-N-propylbut-3-en-1-amine?
The InChIKey is QCVVCARDSCGAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-3-5-16(18-6-4-2)17-10-13-7-14(11-17)9-15(8-13)12-17/h3,13-16,18H,1,4-12H2,2H3.
What are the key properties of 1-(1-adamantyl)-N-propylbut-3-en-1-amine?
1-(1-adamantyl)-N-propylbut-3-en-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 63420002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).