N,N-dimethyl-2-[2,4,5-tri(butan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine

C21H39N — CID 57277832

IUPACN,N-dimethyl-2-[2,4,5-tri(butan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine
SMILESCCC(C)C1=CC(C(C)CC)=C(CCN(C)C)C1C(C)CC
InChIInChI=1S/C21H39N/c1-9-15(4)19-14-20(16(5)10-2)21(17(6)11-3)18(19)12-13-22(7)8/h14-17,21H,9-13H2,1-8H3
InChIKeyFHLOKEQZGHJFPP-UHFFFAOYSA-N
MW305.55 g/mol
LogP5.93
Rot. Bonds9

About N,N-dimethyl-2-[2,4,5-tri(butan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine

N,N-dimethyl-2-[2,4,5-tri(butan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine (PubChem CID 57277832) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is N,N-dimethyl-2-[2,4,5-tri(butan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[2,4,5-tri(butan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine
PubChem CID57277832
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC NameN,N-dimethyl-2-[2,4,5-tri(butan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine
SMILESCCC(C)C1=CC(C(C)CC)=C(CCN(C)C)C1C(C)CC
InChIInChI=1S/C21H39N/c1-9-15(4)19-14-20(16(5)10-2)21(17(6)11-3)18(19)12-13-22(7)8/h14-17,21H,9-13H2,1-8H3
InChIKeyFHLOKEQZGHJFPP-UHFFFAOYSA-N
XLogP5.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2,4,5-tri(butan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[2,4,5-tri(butan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine (CID 57277832) is N,N-dimethyl-2-[2,4,5-tri(butan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[2,4,5-tri(butan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[2,4,5-tri(butan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine is CCC(C)C1=CC(C(C)CC)=C(CCN(C)C)C1C(C)CC.
What is the InChIKey of N,N-dimethyl-2-[2,4,5-tri(butan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine?
The InChIKey is FHLOKEQZGHJFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N/c1-9-15(4)19-14-20(16(5)10-2)21(17(6)11-3)18(19)12-13-22(7)8/h14-17,21H,9-13H2,1-8H3.
What are the key properties of N,N-dimethyl-2-[2,4,5-tri(butan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine?
N,N-dimethyl-2-[2,4,5-tri(butan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine has a molecular weight of 305.55 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2,4,5-tri(butan-2-yl)cyclopenta-1,3-dien-1-yl]ethanamine is sourced from PubChem (CID 57277832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).