3-methyl-1-(4-methyl-6-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)nonan-1-amine

C22H43N — CID 166774205

IUPAC3-methyl-1-(4-methyl-6-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)nonan-1-amine
SMILESCCCCCCC(C)CC(N)C1CC2C(C)CC(C(C)C)C2C1
InChIInChI=1S/C22H43N/c1-6-7-8-9-10-16(4)11-22(23)18-13-20-17(5)12-19(15(2)3)21(20)14-18/h15-22H,6-14,23H2,1-5H3
InChIKeyUJNGYVLJAHJDNT-UHFFFAOYSA-N
MW321.59 g/mol
LogP6.26
Rot. Bonds9

About 3-methyl-1-(4-methyl-6-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)nonan-1-amine

3-methyl-1-(4-methyl-6-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)nonan-1-amine (PubChem CID 166774205) has the molecular formula C22H43N and a molecular weight of 321.59 g/mol. Its IUPAC name is 3-methyl-1-(4-methyl-6-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)nonan-1-amine.

Molecular Properties

Compound Name3-methyl-1-(4-methyl-6-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)nonan-1-amine
PubChem CID166774205
Molecular FormulaC22H43N
Molecular Weight321.59 g/mol
Exact Mass321.34
IUPAC Name3-methyl-1-(4-methyl-6-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)nonan-1-amine
SMILESCCCCCCC(C)CC(N)C1CC2C(C)CC(C(C)C)C2C1
InChIInChI=1S/C22H43N/c1-6-7-8-9-10-16(4)11-22(23)18-13-20-17(5)12-19(15(2)3)21(20)14-18/h15-22H,6-14,23H2,1-5H3
InChIKeyUJNGYVLJAHJDNT-UHFFFAOYSA-N
XLogP6.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.59
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 123424034
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CID 91084036
6,8-dimethylhexadecane
CID 91185725
acetylene;1,2-diethylcyclopropane;ethane;heptane;1-methyl-2-propan-2-ylcyclopropane
CID 143683759
3-methyl-1-(2-methylcyclopropyl)pentan-1-amine
CID 65419955
2-bromo-4-methylundecane
CID 64721914
1-methyl-2-(2-methyloctan-3-yl)cyclopropane
CID 123773820
(4R,6S)-4,6-dimethyldodecane
CID 162976966
2,4-dimethyltetradecane
CID 53423723
(4S)-2,4-dimethylicosane
CID 134952934
15,19,21-trimethylheptatriacontane
CID 20837834
5,15,17-trimethylpentatriacontane
CID 172565406

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methyl-6-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)nonan-1-amine?
The IUPAC name of 3-methyl-1-(4-methyl-6-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)nonan-1-amine (CID 166774205) is 3-methyl-1-(4-methyl-6-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)nonan-1-amine.
What is the SMILES notation for 3-methyl-1-(4-methyl-6-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)nonan-1-amine?
The canonical SMILES for 3-methyl-1-(4-methyl-6-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)nonan-1-amine is CCCCCCC(C)CC(N)C1CC2C(C)CC(C(C)C)C2C1.
What is the InChIKey of 3-methyl-1-(4-methyl-6-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)nonan-1-amine?
The InChIKey is UJNGYVLJAHJDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N/c1-6-7-8-9-10-16(4)11-22(23)18-13-20-17(5)12-19(15(2)3)21(20)14-18/h15-22H,6-14,23H2,1-5H3.
What are the key properties of 3-methyl-1-(4-methyl-6-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)nonan-1-amine?
3-methyl-1-(4-methyl-6-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)nonan-1-amine has a molecular weight of 321.59 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methyl-6-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)nonan-1-amine is sourced from PubChem (CID 166774205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).