2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine

C16H29N — CID 173248812

IUPAC2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine
SMILESCCCC(C)C1(C(N)C(C)CC)C=CC=CC1
InChIInChI=1S/C16H29N/c1-5-10-14(4)16(11-8-7-9-12-16)15(17)13(3)6-2/h7-9,11,13-15H,5-6,10,12,17H2,1-4H3
InChIKeyZCIQVQGXESIAIM-UHFFFAOYSA-N
MW235.41 g/mol
LogP4.30
Rot. Bonds6

About 2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine

2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine (PubChem CID 173248812) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is 2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine.

Molecular Properties

Compound Name2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine
PubChem CID173248812
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine
SMILESCCCC(C)C1(C(N)C(C)CC)C=CC=CC1
InChIInChI=1S/C16H29N/c1-5-10-14(4)16(11-8-7-9-12-16)15(17)13(3)6-2/h7-9,11,13-15H,5-6,10,12,17H2,1-4H3
InChIKeyZCIQVQGXESIAIM-UHFFFAOYSA-N
XLogP4.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine?
The IUPAC name of 2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine (CID 173248812) is 2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine.
What is the SMILES notation for 2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine?
The canonical SMILES for 2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine is CCCC(C)C1(C(N)C(C)CC)C=CC=CC1.
What is the InChIKey of 2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine?
The InChIKey is ZCIQVQGXESIAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-5-10-14(4)16(11-8-7-9-12-16)15(17)13(3)6-2/h7-9,11,13-15H,5-6,10,12,17H2,1-4H3.
What are the key properties of 2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine?
2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine has a molecular weight of 235.41 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine is sourced from PubChem (CID 173248812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).