N-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine

C25H47N — CID 54275402

IUPACN-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCC1=C(C(C)CCC)CC=C1C(C)CCC
InChIInChI=1S/C25H47N/c1-7-11-18-26(19-12-8-2)20-17-25-23(21(5)13-9-3)15-16-24(25)22(6)14-10-4/h15,21-22H,7-14,16-20H2,1-6H3
InChIKeyRNBFCPDQCNGRAT-UHFFFAOYSA-N
MW361.66 g/mol
LogP7.78
Rot. Bonds15

About N-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine

N-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine (PubChem CID 54275402) has the molecular formula C25H47N and a molecular weight of 361.66 g/mol. Its IUPAC name is N-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine
PubChem CID54275402
Molecular FormulaC25H47N
Molecular Weight361.66 g/mol
Exact Mass361.37
IUPAC NameN-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCC1=C(C(C)CCC)CC=C1C(C)CCC
InChIInChI=1S/C25H47N/c1-7-11-18-26(19-12-8-2)20-17-25-23(21(5)13-9-3)15-16-24(25)22(6)14-10-4/h15,21-22H,7-14,16-20H2,1-6H3
InChIKeyRNBFCPDQCNGRAT-UHFFFAOYSA-N
XLogP7.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.66
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine (CID 54275402) is N-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine is CCCCN(CCCC)CCC1=C(C(C)CCC)CC=C1C(C)CCC.
What is the InChIKey of N-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine?
The InChIKey is RNBFCPDQCNGRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N/c1-7-11-18-26(19-12-8-2)20-17-25-23(21(5)13-9-3)15-16-24(25)22(6)14-10-4/h15,21-22H,7-14,16-20H2,1-6H3.
What are the key properties of N-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine?
N-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine has a molecular weight of 361.66 g/mol, XLogP of 7.78, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[2,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine is sourced from PubChem (CID 54275402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).