N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride

C23H38ClN — CID 53400170

IUPACN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride
SMILESCC(C)NCC1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12.Cl
InChIInChI=1S/C23H37N.ClH/c1-16(2)18-8-10-20-19(14-18)9-11-21-22(5,15-24-17(3)4)12-7-13-23(20,21)6;/h8,10,14,16-17,21,24H,7,9,11-13,15H2,1-6H3;1H
InChIKeyIERXNUYVCWUGCH-UHFFFAOYSA-N
MW364.02 g/mol
LogP6.24
Rot. Bonds4

About N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride

N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride (PubChem CID 53400170) has the molecular formula C23H38ClN and a molecular weight of 364.02 g/mol. Its IUPAC name is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride
PubChem CID53400170
Molecular FormulaC23H38ClN
Molecular Weight364.02 g/mol
Exact Mass363.27
IUPAC NameN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride
SMILESCC(C)NCC1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12.Cl
InChIInChI=1S/C23H37N.ClH/c1-16(2)18-8-10-20-19(14-18)9-11-21-22(5,15-24-17(3)4)12-7-13-23(20,21)6;/h8,10,14,16-17,21,24H,7,9,11-13,15H2,1-6H3;1H
InChIKeyIERXNUYVCWUGCH-UHFFFAOYSA-N
XLogP6.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.02
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine
CID 18599438
[(1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazanium
CID 7067282
[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
CID 7067285
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;hydrobromide
CID 170850302
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-[2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]ethyl]azanium
CID 25195403
(Z)-4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-4-oxobut-2-enoic acid
CID 127048206
N-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide
CID 57345172
(1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 102389447
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-(dimethylamino)prop-2-enamide
CID 168876327
1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine
CID 161290874
(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene;propane
CID 159939808
1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-chlorophenyl)urea
CID 3676352

Frequently Asked Questions

What is the IUPAC name of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride?
The IUPAC name of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride (CID 53400170) is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride?
The canonical SMILES for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride is CC(C)NCC1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12.Cl.
What is the InChIKey of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride?
The InChIKey is IERXNUYVCWUGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N.ClH/c1-16(2)18-8-10-20-19(14-18)9-11-21-22(5,15-24-17(3)4)12-7-13-23(20,21)6;/h8,10,14,16-17,21,24H,7,9,11-13,15H2,1-6H3;1H.
What are the key properties of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride?
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride has a molecular weight of 364.02 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 53400170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).