N-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine

C21H33NO — CID 167018559

IUPACN-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine
SMILESCCCCNC[C@H]1Cc2ccc(OC)cc2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C21H33NO/c1-4-5-12-22-15-17-13-16-9-10-18(23-3)14-20(16)21(2)11-7-6-8-19(17)21/h9-10,14,17,19,22H,4-8,11-13,15H2,1-3H3/t17-,19+,21+/m1/s1
InChIKeyDUUZVGJGWPZRHJ-LMNJBCLMSA-N
MW315.50 g/mol
LogP4.71
Rot. Bonds6

About N-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine

N-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine (PubChem CID 167018559) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is N-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine
PubChem CID167018559
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC NameN-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine
SMILESCCCCNC[C@H]1Cc2ccc(OC)cc2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C21H33NO/c1-4-5-12-22-15-17-13-16-9-10-18(23-3)14-20(16)21(2)11-7-6-8-19(17)21/h9-10,14,17,19,22H,4-8,11-13,15H2,1-3H3/t17-,19+,21+/m1/s1
InChIKeyDUUZVGJGWPZRHJ-LMNJBCLMSA-N
XLogP4.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine with MolForge

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Related Compounds

(4bR,8aS,9S)-N-ethyl-3-methoxy-N,4b-dimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine
CID 155632379
4-methoxy-1-methyl-N-prop-2-enyltricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-amine
CID 21410097
(1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
CID 126665191
ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 44537524
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1R,2S,3S)-1-butyl-3-ethyl-7-methoxy-N,N,1-trimethyl-3,4-dihydro-2H-naphthalen-2-amine
CID 167018874
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1S,9R)-4-methoxy-17-methyltetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 170191844
(1S,9R)-4-butoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 21458229
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
N-[[2-[(3-methoxyphenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81034374

Frequently Asked Questions

What is the IUPAC name of N-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine?
The IUPAC name of N-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine (CID 167018559) is N-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine is CCCCNC[C@H]1Cc2ccc(OC)cc2[C@@]2(C)CCCC[C@@H]12.
What is the InChIKey of N-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine?
The InChIKey is DUUZVGJGWPZRHJ-LMNJBCLMSA-N. The full InChI is InChI=1S/C21H33NO/c1-4-5-12-22-15-17-13-16-9-10-18(23-3)14-20(16)21(2)11-7-6-8-19(17)21/h9-10,14,17,19,22H,4-8,11-13,15H2,1-3H3/t17-,19+,21+/m1/s1.
What are the key properties of N-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine?
N-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine has a molecular weight of 315.50 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4bS,8aS,9S)-3-methoxy-4b-methyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]methyl]butan-1-amine is sourced from PubChem (CID 167018559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).