2,3,4-trimethyl-5-[3-methyl-4-(2-methyl-1-bicyclo[3.1.1]heptanyl)butan-2-yl]cyclopentan-1-amine

C21H39N — CID 123371379

IUPAC2,3,4-trimethyl-5-[3-methyl-4-(2-methyl-1-bicyclo[3.1.1]heptanyl)butan-2-yl]cyclopentan-1-amine
SMILESCC(CC12CC(CCC1C)C2)C(C)C1C(C)C(C)C(C)C1N
InChIInChI=1S/C21H39N/c1-12(9-21-10-18(11-21)8-7-13(21)2)14(3)19-16(5)15(4)17(6)20(19)22/h12-20H,7-11,22H2,1-6H3
InChIKeyKXWUXJVSOBLYHP-UHFFFAOYSA-N
MW305.55 g/mol
LogP5.34
Rot. Bonds4

About 2,3,4-trimethyl-5-[3-methyl-4-(2-methyl-1-bicyclo[3.1.1]heptanyl)butan-2-yl]cyclopentan-1-amine

2,3,4-trimethyl-5-[3-methyl-4-(2-methyl-1-bicyclo[3.1.1]heptanyl)butan-2-yl]cyclopentan-1-amine (PubChem CID 123371379) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is 2,3,4-trimethyl-5-[3-methyl-4-(2-methyl-1-bicyclo[3.1.1]heptanyl)butan-2-yl]cyclopentan-1-amine.

Molecular Properties

Compound Name2,3,4-trimethyl-5-[3-methyl-4-(2-methyl-1-bicyclo[3.1.1]heptanyl)butan-2-yl]cyclopentan-1-amine
PubChem CID123371379
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC Name2,3,4-trimethyl-5-[3-methyl-4-(2-methyl-1-bicyclo[3.1.1]heptanyl)butan-2-yl]cyclopentan-1-amine
SMILESCC(CC12CC(CCC1C)C2)C(C)C1C(C)C(C)C(C)C1N
InChIInChI=1S/C21H39N/c1-12(9-21-10-18(11-21)8-7-13(21)2)14(3)19-16(5)15(4)17(6)20(19)22/h12-20H,7-11,22H2,1-6H3
InChIKeyKXWUXJVSOBLYHP-UHFFFAOYSA-N
XLogP5.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-5-[3-methyl-4-(2-methyl-1-bicyclo[3.1.1]heptanyl)butan-2-yl]cyclopentan-1-amine?
The IUPAC name of 2,3,4-trimethyl-5-[3-methyl-4-(2-methyl-1-bicyclo[3.1.1]heptanyl)butan-2-yl]cyclopentan-1-amine (CID 123371379) is 2,3,4-trimethyl-5-[3-methyl-4-(2-methyl-1-bicyclo[3.1.1]heptanyl)butan-2-yl]cyclopentan-1-amine.
What is the SMILES notation for 2,3,4-trimethyl-5-[3-methyl-4-(2-methyl-1-bicyclo[3.1.1]heptanyl)butan-2-yl]cyclopentan-1-amine?
The canonical SMILES for 2,3,4-trimethyl-5-[3-methyl-4-(2-methyl-1-bicyclo[3.1.1]heptanyl)butan-2-yl]cyclopentan-1-amine is CC(CC12CC(CCC1C)C2)C(C)C1C(C)C(C)C(C)C1N.
What is the InChIKey of 2,3,4-trimethyl-5-[3-methyl-4-(2-methyl-1-bicyclo[3.1.1]heptanyl)butan-2-yl]cyclopentan-1-amine?
The InChIKey is KXWUXJVSOBLYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N/c1-12(9-21-10-18(11-21)8-7-13(21)2)14(3)19-16(5)15(4)17(6)20(19)22/h12-20H,7-11,22H2,1-6H3.
What are the key properties of 2,3,4-trimethyl-5-[3-methyl-4-(2-methyl-1-bicyclo[3.1.1]heptanyl)butan-2-yl]cyclopentan-1-amine?
2,3,4-trimethyl-5-[3-methyl-4-(2-methyl-1-bicyclo[3.1.1]heptanyl)butan-2-yl]cyclopentan-1-amine has a molecular weight of 305.55 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyl-5-[3-methyl-4-(2-methyl-1-bicyclo[3.1.1]heptanyl)butan-2-yl]cyclopentan-1-amine is sourced from PubChem (CID 123371379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).