1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine

C23H41N — CID 155752709

IUPAC1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine
SMILESCCC1CCC2C(CCC3C2CCC2(C)C(C(C)N)CCCC32)C1
InChIInChI=1S/C23H41N/c1-4-16-8-10-18-17(14-16)9-11-20-19(18)12-13-23(3)21(15(2)24)6-5-7-22(20)23/h15-22H,4-14,24H2,1-3H3
InChIKeyXOIWSHGYKMDXDR-UHFFFAOYSA-N
MW331.59 g/mol
LogP6.02
Rot. Bonds2

About 1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine

1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine (PubChem CID 155752709) has the molecular formula C23H41N and a molecular weight of 331.59 g/mol. Its IUPAC name is 1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine.

Molecular Properties

Compound Name1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine
PubChem CID155752709
Molecular FormulaC23H41N
Molecular Weight331.59 g/mol
Exact Mass331.32
IUPAC Name1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine
SMILESCCC1CCC2C(CCC3C2CCC2(C)C(C(C)N)CCCC32)C1
InChIInChI=1S/C23H41N/c1-4-16-8-10-18-17(14-16)9-11-20-19(18)12-13-23(3)21(15(2)24)6-5-7-22(20)23/h15-22H,4-14,24H2,1-3H3
InChIKeyXOIWSHGYKMDXDR-UHFFFAOYSA-N
XLogP6.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.59
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine with MolForge

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Related Compounds

1-(6-ethyl-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol
CID 155751356
2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol
CID 155752619
2-[(3S,5R,8R,10S)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 171643159
1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol
CID 163383696
1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole
CID 174138295
2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol
CID 155752544
(3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171643133
3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171642775
1-(5,17-dimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol;ethane
CID 155751474
(1S)-1-[(3S,5S,8R,9R,10S,13S,14S,17S)-3-amino-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol;hydrochloride
CID 22823687
1-[(2S)-2-[(3S,5R,8R,10S,13S)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile
CID 174138178
5-[[(1R)-1-[(3S,5R,8R,10S,13S)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]pyridine-2-carbonitrile
CID 174138373

Frequently Asked Questions

What is the IUPAC name of 1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine?
The IUPAC name of 1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine (CID 155752709) is 1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine.
What is the SMILES notation for 1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine?
The canonical SMILES for 1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine is CCC1CCC2C(CCC3C2CCC2(C)C(C(C)N)CCCC32)C1.
What is the InChIKey of 1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine?
The InChIKey is XOIWSHGYKMDXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N/c1-4-16-8-10-18-17(14-16)9-11-20-19(18)12-13-23(3)21(15(2)24)6-5-7-22(20)23/h15-22H,4-14,24H2,1-3H3.
What are the key properties of 1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine?
1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine has a molecular weight of 331.59 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine is sourced from PubChem (CID 155752709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).