(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine

C21H30N2 — CID 11255361

IUPAC(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C21H30N2/c22-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-23(20)14-15-4-3-5-15/h7-8,13,15,18,20H,1-6,9-12,14,22H2/t18-,20+,21+/m0/s1
InChIKeyHXKMQQLYEGWJQB-CEWLAPEOSA-N
MW310.48 g/mol
LogP4.13
Rot. Bonds2

About (1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine

(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (PubChem CID 11255361) has the molecular formula C21H30N2 and a molecular weight of 310.48 g/mol. Its IUPAC name is (1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.

Molecular Properties

Compound Name(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
PubChem CID11255361
Molecular FormulaC21H30N2
Molecular Weight310.48 g/mol
Exact Mass310.24
IUPAC Name(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C21H30N2/c22-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-23(20)14-15-4-3-5-15/h7-8,13,15,18,20H,1-6,9-12,14,22H2/t18-,20+,21+/m0/s1
InChIKeyHXKMQQLYEGWJQB-CEWLAPEOSA-N
XLogP4.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine with MolForge

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Related Compounds

3-Aminocyclorphan
CID 11392313
[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea
CID 44429062
N-Benzyl-17-(cyclopropylmethyl)morphinan-3-amine
CID 44627790
17-(Cyclopropylmethyl)-N-phenylmorphinan-3-amine
CID 44627900
[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea
CID 44429063
1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-methylurea
CID 44429065
N-Benzyl-17-(cyclobutylmethyl)morphinan-3-amine
CID 44627901
17-(Cyclobutylmethyl)-N-phenylmorphinan-3-amine
CID 44627903
Benzyl-(3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-yl)-amine
CID 10473705
(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(4-methylphenyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 44381336
17-(Cyclopropylmethyl)-N-(4-iodobenzyl)morphinan-3-amine
CID 44627680
(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-nitrophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 57412942

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The IUPAC name of (1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (CID 11255361) is (1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.
What is the SMILES notation for (1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The canonical SMILES for (1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of (1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The InChIKey is HXKMQQLYEGWJQB-CEWLAPEOSA-N. The full InChI is InChI=1S/C21H30N2/c22-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-23(20)14-15-4-3-5-15/h7-8,13,15,18,20H,1-6,9-12,14,22H2/t18-,20+,21+/m0/s1.
What are the key properties of (1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine has a molecular weight of 310.48 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is sourced from PubChem (CID 11255361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).