N-butyl-2-ethyl-3,4-di(propan-2-yl)cyclopenta-1,3-dien-1-amine

C17H31N — CID 67593381

IUPACN-butyl-2-ethyl-3,4-di(propan-2-yl)cyclopenta-1,3-dien-1-amine
SMILESCCCCNC1=C(CC)C(C(C)C)=C(C(C)C)C1
InChIInChI=1S/C17H31N/c1-7-9-10-18-16-11-15(12(3)4)17(13(5)6)14(16)8-2/h12-13,18H,7-11H2,1-6H3
InChIKeyIGESQXPWAPFXOX-UHFFFAOYSA-N
MW249.44 g/mol
LogP5.05
Rot. Bonds7

About N-butyl-2-ethyl-3,4-di(propan-2-yl)cyclopenta-1,3-dien-1-amine

N-butyl-2-ethyl-3,4-di(propan-2-yl)cyclopenta-1,3-dien-1-amine (PubChem CID 67593381) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is N-butyl-2-ethyl-3,4-di(propan-2-yl)cyclopenta-1,3-dien-1-amine.

Molecular Properties

Compound NameN-butyl-2-ethyl-3,4-di(propan-2-yl)cyclopenta-1,3-dien-1-amine
PubChem CID67593381
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC NameN-butyl-2-ethyl-3,4-di(propan-2-yl)cyclopenta-1,3-dien-1-amine
SMILESCCCCNC1=C(CC)C(C(C)C)=C(C(C)C)C1
InChIInChI=1S/C17H31N/c1-7-9-10-18-16-11-15(12(3)4)17(13(5)6)14(16)8-2/h12-13,18H,7-11H2,1-6H3
InChIKeyIGESQXPWAPFXOX-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.44
LogP ≤ 55.05
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-ethyl-3,4-di(propan-2-yl)cyclopenta-1,3-dien-1-amine?
The IUPAC name of N-butyl-2-ethyl-3,4-di(propan-2-yl)cyclopenta-1,3-dien-1-amine (CID 67593381) is N-butyl-2-ethyl-3,4-di(propan-2-yl)cyclopenta-1,3-dien-1-amine.
What is the SMILES notation for N-butyl-2-ethyl-3,4-di(propan-2-yl)cyclopenta-1,3-dien-1-amine?
The canonical SMILES for N-butyl-2-ethyl-3,4-di(propan-2-yl)cyclopenta-1,3-dien-1-amine is CCCCNC1=C(CC)C(C(C)C)=C(C(C)C)C1.
What is the InChIKey of N-butyl-2-ethyl-3,4-di(propan-2-yl)cyclopenta-1,3-dien-1-amine?
The InChIKey is IGESQXPWAPFXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N/c1-7-9-10-18-16-11-15(12(3)4)17(13(5)6)14(16)8-2/h12-13,18H,7-11H2,1-6H3.
What are the key properties of N-butyl-2-ethyl-3,4-di(propan-2-yl)cyclopenta-1,3-dien-1-amine?
N-butyl-2-ethyl-3,4-di(propan-2-yl)cyclopenta-1,3-dien-1-amine has a molecular weight of 249.44 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-ethyl-3,4-di(propan-2-yl)cyclopenta-1,3-dien-1-amine is sourced from PubChem (CID 67593381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).