[(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine

C20H37N — CID 92969815

IUPAC[(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine
SMILESCC(C)[C@H]1CC[C@@H]2[C@H](CC[C@H]3[C@](C)(CN)CCC[C@]23C)C1
InChIInChI=1S/C20H37N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h14-18H,5-13,21H2,1-4H3/t15-,16+,17+,18-,19-,20+/m0/s1
InChIKeyXFTYNVYVQAMCAC-JBKQDOAHSA-N
MW291.52 g/mol
LogP5.24
Rot. Bonds2

About [(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine

[(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine (PubChem CID 92969815) has the molecular formula C20H37N and a molecular weight of 291.52 g/mol. Its IUPAC name is [(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine.

Molecular Properties

Compound Name[(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine
PubChem CID92969815
Molecular FormulaC20H37N
Molecular Weight291.52 g/mol
Exact Mass291.29
IUPAC Name[(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine
SMILESCC(C)[C@H]1CC[C@@H]2[C@H](CC[C@H]3[C@](C)(CN)CCC[C@]23C)C1
InChIInChI=1S/C20H37N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h14-18H,5-13,21H2,1-4H3/t15-,16+,17+,18-,19-,20+/m0/s1
InChIKeyXFTYNVYVQAMCAC-JBKQDOAHSA-N
XLogP5.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine?
The IUPAC name of [(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine (CID 92969815) is [(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine.
What is the SMILES notation for [(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine?
The canonical SMILES for [(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine is CC(C)[C@H]1CC[C@@H]2[C@H](CC[C@H]3[C@](C)(CN)CCC[C@]23C)C1.
What is the InChIKey of [(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine?
The InChIKey is XFTYNVYVQAMCAC-JBKQDOAHSA-N. The full InChI is InChI=1S/C20H37N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h14-18H,5-13,21H2,1-4H3/t15-,16+,17+,18-,19-,20+/m0/s1.
What are the key properties of [(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine?
[(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine has a molecular weight of 291.52 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine is sourced from PubChem (CID 92969815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).