N-but-1-en-2-yl-3-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)butan-1-amine

C17H29N — CID 143893789

IUPACN-but-1-en-2-yl-3-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)butan-1-amine
SMILESC=C(CC)NCCC(C)C1CC(C)C2C=CCC21
InChIInChI=1S/C17H29N/c1-5-14(4)18-10-9-12(2)17-11-13(3)15-7-6-8-16(15)17/h6-7,12-13,15-18H,4-5,8-11H2,1-3H3
InChIKeyAALCKEWUJALTDM-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.37
Rot. Bonds6

About N-but-1-en-2-yl-3-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)butan-1-amine

N-but-1-en-2-yl-3-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)butan-1-amine (PubChem CID 143893789) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is N-but-1-en-2-yl-3-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)butan-1-amine.

Molecular Properties

Compound NameN-but-1-en-2-yl-3-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)butan-1-amine
PubChem CID143893789
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC NameN-but-1-en-2-yl-3-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)butan-1-amine
SMILESC=C(CC)NCCC(C)C1CC(C)C2C=CCC21
InChIInChI=1S/C17H29N/c1-5-14(4)18-10-9-12(2)17-11-13(3)15-7-6-8-16(15)17/h6-7,12-13,15-18H,4-5,8-11H2,1-3H3
InChIKeyAALCKEWUJALTDM-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-3-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)butan-1-amine?
The IUPAC name of N-but-1-en-2-yl-3-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)butan-1-amine (CID 143893789) is N-but-1-en-2-yl-3-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)butan-1-amine.
What is the SMILES notation for N-but-1-en-2-yl-3-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)butan-1-amine?
The canonical SMILES for N-but-1-en-2-yl-3-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)butan-1-amine is C=C(CC)NCCC(C)C1CC(C)C2C=CCC21.
What is the InChIKey of N-but-1-en-2-yl-3-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)butan-1-amine?
The InChIKey is AALCKEWUJALTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-5-14(4)18-10-9-12(2)17-11-13(3)15-7-6-8-16(15)17/h6-7,12-13,15-18H,4-5,8-11H2,1-3H3.
What are the key properties of N-but-1-en-2-yl-3-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)butan-1-amine?
N-but-1-en-2-yl-3-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)butan-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-yl-3-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)butan-1-amine is sourced from PubChem (CID 143893789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).