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

C21H39N — CID 131721849

IUPACN-butyl-N-[2-[5,5-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCC1=CC=CC1(C(C)C)C(C)C
InChIInChI=1S/C21H39N/c1-7-9-15-22(16-10-8-2)17-13-20-12-11-14-21(20,18(3)4)19(5)6/h11-12,14,18-19H,7-10,13,15-17H2,1-6H3
InChIKeyZEWUIEXKAZJJOP-UHFFFAOYSA-N
MW305.55 g/mol
LogP6.07
Rot. Bonds11

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

N-butyl-N-[2-[5,5-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine (PubChem CID 131721849) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is N-butyl-N-[2-[5,5-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[2-[5,5-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine
PubChem CID131721849
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC NameN-butyl-N-[2-[5,5-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCC1=CC=CC1(C(C)C)C(C)C
InChIInChI=1S/C21H39N/c1-7-9-15-22(16-10-8-2)17-13-20-12-11-14-21(20,18(3)4)19(5)6/h11-12,14,18-19H,7-10,13,15-17H2,1-6H3
InChIKeyZEWUIEXKAZJJOP-UHFFFAOYSA-N
XLogP6.07
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 ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze N-butyl-N-[2-[5,5-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine with MolForge

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Related Compounds

4-Cyclopenta-1,3-dien-1-yl-1-methylpiperidine
CID 12982244
3,7-dimethyl-N,N-dipropyloct-6-en-1-amine
CID 13945554
(6E,8E)-6-ethenyl-N,5-diethyl-9-fluoro-N-methyldeca-6,8-dien-1-amine
CID 134365586
(3E,5E)-3-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-N,N,2,2-tetramethyl-6-(trifluoromethyl)octa-3,5,7-trien-1-amine
CID 139541456
5-[(Z)-but-1-enyl]-3-cyclopentyl-3-decan-4-yl-4-ethyl-1-(2-fluoroethyl)-2,6-dihydropyridine
CID 166724511
1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine
CID 166907449
(2S,3S)-3-ethenyl-2,3,7-trimethyl-1-pyrrolidin-1-yloct-6-ene-1-selone
CID 15415997
(2S,3R)-3-ethenyl-2,3,7-trimethyl-1-pyrrolidin-1-yloct-6-ene-1-selone
CID 15415998
3-Ethenyl-3,7-dimethyl-2-prop-2-enyl-1-pyrrolidin-1-yloct-6-ene-1-selone
CID 102341992
1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine
CID 143036764
n,n-Dimethyl-1-(1,2,3,5-tetramethyl-6-pentylcyclohexa-2,4-dien-1-yl)methanamine
CID 233424
N,N,N-Trimethyl(1,2,3,5-tetramethyl-6-pentylcyclohexa-2,4-dien-1-yl)methanaminium iodide
CID 24183940

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[5,5-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[2-[5,5-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine (CID 131721849) is N-butyl-N-[2-[5,5-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[2-[5,5-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[2-[5,5-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine is CCCCN(CCCC)CCC1=CC=CC1(C(C)C)C(C)C.
What is the InChIKey of N-butyl-N-[2-[5,5-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine?
The InChIKey is ZEWUIEXKAZJJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N/c1-7-9-15-22(16-10-8-2)17-13-20-12-11-14-21(20,18(3)4)19(5)6/h11-12,14,18-19H,7-10,13,15-17H2,1-6H3.
What are the key properties of N-butyl-N-[2-[5,5-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine?
N-butyl-N-[2-[5,5-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine has a molecular weight of 305.55 g/mol, XLogP of 6.07, 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-[5,5-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]ethyl]butan-1-amine is sourced from PubChem (CID 131721849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).