N-butyl-N-[2-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine

C25H47N — CID 23295272

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

About N-butyl-N-[2-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine

N-butyl-N-[2-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine (PubChem CID 23295272) has the molecular formula C25H47N and a molecular weight of 361.66 g/mol. Its IUPAC name is N-butyl-N-[2-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[2-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine
PubChem CID23295272
Molecular FormulaC25H47N
Molecular Weight361.66 g/mol
Exact Mass361.37
IUPAC NameN-butyl-N-[2-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCC1=CCC(C(CC)CC)=C1C(CC)CC
InChIInChI=1S/C25H47N/c1-7-13-18-26(19-14-8-2)20-17-23-15-16-24(21(9-3)10-4)25(23)22(11-5)12-6/h15,21-22H,7-14,16-20H2,1-6H3
InChIKeyLDPQJXRWWLVWHH-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-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[2-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine (CID 23295272) is N-butyl-N-[2-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[2-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[2-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine is CCCCN(CCCC)CCC1=CCC(C(CC)CC)=C1C(CC)CC.
What is the InChIKey of N-butyl-N-[2-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine?
The InChIKey is LDPQJXRWWLVWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N/c1-7-13-18-26(19-14-8-2)20-17-23-15-16-24(21(9-3)10-4)25(23)22(11-5)12-6/h15,21-22H,7-14,16-20H2,1-6H3.
What are the key properties of N-butyl-N-[2-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine?
N-butyl-N-[2-[4,5-di(pentan-3-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-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine is sourced from PubChem (CID 23295272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).