N-pent-3-enyl-2,6-di(propan-2-yl)aniline

C17H27N — CID 175052075

IUPACN-pent-3-enyl-2,6-di(propan-2-yl)aniline
SMILESCC=CCCNc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C17H27N/c1-6-7-8-12-18-17-15(13(2)3)10-9-11-16(17)14(4)5/h6-7,9-11,13-14,18H,8,12H2,1-5H3
InChIKeyVJBILTSBYKSXDD-UHFFFAOYSA-N
MW245.41 g/mol
LogP5.31
Rot. Bonds6

About N-pent-3-enyl-2,6-di(propan-2-yl)aniline

N-pent-3-enyl-2,6-di(propan-2-yl)aniline (PubChem CID 175052075) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is N-pent-3-enyl-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-pent-3-enyl-2,6-di(propan-2-yl)aniline
PubChem CID175052075
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC NameN-pent-3-enyl-2,6-di(propan-2-yl)aniline
SMILESCC=CCCNc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C17H27N/c1-6-7-8-12-18-17-15(13(2)3)10-9-11-16(17)14(4)5/h6-7,9-11,13-14,18H,8,12H2,1-5H3
InChIKeyVJBILTSBYKSXDD-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.41
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-pent-3-enyl-2,6-di(propan-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-pent-3-enyl-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-pent-3-enyl-2,6-di(propan-2-yl)aniline (CID 175052075) is N-pent-3-enyl-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-pent-3-enyl-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-pent-3-enyl-2,6-di(propan-2-yl)aniline is CC=CCCNc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-pent-3-enyl-2,6-di(propan-2-yl)aniline?
The InChIKey is VJBILTSBYKSXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N/c1-6-7-8-12-18-17-15(13(2)3)10-9-11-16(17)14(4)5/h6-7,9-11,13-14,18H,8,12H2,1-5H3.
What are the key properties of N-pent-3-enyl-2,6-di(propan-2-yl)aniline?
N-pent-3-enyl-2,6-di(propan-2-yl)aniline has a molecular weight of 245.41 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-3-enyl-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 175052075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).