1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine

C21H35N — CID 54244197

IUPAC1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine
SMILESCNC[C@@]1(C)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12
InChIInChI=1S/C21H35N/c1-15(2)16-7-9-18-17(13-16)8-10-19-20(3,14-22-5)11-6-12-21(18,19)4/h8,13,15,18-19,22H,6-7,9-12,14H2,1-5H3/t18-,19?,20-,21-/m1/s1
InChIKeyQSBYXTFLRZONKJ-BFRJHAQASA-N
MW301.52 g/mol
LogP5.34
Rot. Bonds3

About 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine

1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine (PubChem CID 54244197) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine
PubChem CID54244197
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine
SMILESCNC[C@@]1(C)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12
InChIInChI=1S/C21H35N/c1-15(2)16-7-9-18-17(13-16)8-10-19-20(3,14-22-5)11-6-12-21(18,19)4/h8,13,15,18-19,22H,6-7,9-12,14H2,1-5H3/t18-,19?,20-,21-/m1/s1
InChIKeyQSBYXTFLRZONKJ-BFRJHAQASA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine with MolForge

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Related Compounds

Halichonine B
CID 56834630
3-Phenanthreneethanamine, 8-(aminomethyl)-3,4,4a,4b,5,6,7,8,8a,9-decahydro-4b,8-dimethyl-2-(1-methylethyl)-
CID 294336
Abietylamine
CID 44152028
1-[1-(4-fluoro-2-methyl-1,2,3,8a-tetrahydronaphthalen-1-yl)cyclohexyl]-N-methylmethanamine
CID 164113655
[(1R,4aR,4bS,7R,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methanamine
CID 221538
(1R-(1alpha,4abeta,4balpha,10aalpha))-1,2,3,4,4a,4b,5,6,10,10a-Decahydro-7-isopropyl-1,4a-dimethylphenanthren-1-methylamine hydrochloride
CID 44152027
(1,4a-Dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl)methanamine;hydrochloride
CID 74935063
(1,4a-Dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl)methanamine
CID 3979570
(1,4a-Dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanamine
CID 4266264
1,1,2-trimethyl-9-pentyl-3,4,5,6,7,8-hexahydro-2H-phenanthridine
CID 20308077
N'-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl]propane-1,3-diamine
CID 53962658
[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl]methanamine
CID 54141054

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine?
The IUPAC name of 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine (CID 54244197) is 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine is CNC[C@@]1(C)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12.
What is the InChIKey of 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine?
The InChIKey is QSBYXTFLRZONKJ-BFRJHAQASA-N. The full InChI is InChI=1S/C21H35N/c1-15(2)16-7-9-18-17(13-16)8-10-19-20(3,14-22-5)11-6-12-21(18,19)4/h8,13,15,18-19,22H,6-7,9-12,14H2,1-5H3/t18-,19?,20-,21-/m1/s1.
What are the key properties of 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine?
1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine has a molecular weight of 301.52 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine is sourced from PubChem (CID 54244197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).