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

C21H39N — CID 23295279

IUPACN-butyl-N-[2-[4,5-di(propan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCC1=CCC(C(C)C)=C1C(C)C
InChIInChI=1S/C21H39N/c1-7-9-14-22(15-10-8-2)16-13-19-11-12-20(17(3)4)21(19)18(5)6/h11,17-18H,7-10,12-16H2,1-6H3
InChIKeyIIHXXRLKCXQTPN-UHFFFAOYSA-N
MW305.55 g/mol
LogP6.22
Rot. Bonds11

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

N-butyl-N-[2-[4,5-di(propan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine (PubChem CID 23295279) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is N-butyl-N-[2-[4,5-di(propan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[2-[4,5-di(propan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine
PubChem CID23295279
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC NameN-butyl-N-[2-[4,5-di(propan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCC1=CCC(C(C)C)=C1C(C)C
InChIInChI=1S/C21H39N/c1-7-9-14-22(15-10-8-2)16-13-19-11-12-20(17(3)4)21(19)18(5)6/h11,17-18H,7-10,12-16H2,1-6H3
InChIKeyIIHXXRLKCXQTPN-UHFFFAOYSA-N
XLogP6.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 56.22
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(propan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[2-[4,5-di(propan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine (CID 23295279) is N-butyl-N-[2-[4,5-di(propan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[2-[4,5-di(propan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[2-[4,5-di(propan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine is CCCCN(CCCC)CCC1=CCC(C(C)C)=C1C(C)C.
What is the InChIKey of N-butyl-N-[2-[4,5-di(propan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine?
The InChIKey is IIHXXRLKCXQTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N/c1-7-9-14-22(15-10-8-2)16-13-19-11-12-20(17(3)4)21(19)18(5)6/h11,17-18H,7-10,12-16H2,1-6H3.
What are the key properties of N-butyl-N-[2-[4,5-di(propan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine?
N-butyl-N-[2-[4,5-di(propan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine has a molecular weight of 305.55 g/mol, XLogP of 6.22, 11 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(propan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine is sourced from PubChem (CID 23295279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).