2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)aniline

C17H21N3 — CID 103386655

IUPAC2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)aniline
SMILESCC12CCC(c3[nH]c(-c4ccccc4N)nc31)C2(C)C
InChIInChI=1S/C17H21N3/c1-16(2)11-8-9-17(16,3)14-13(11)19-15(20-14)10-6-4-5-7-12(10)18/h4-7,11H,8-9,18H2,1-3H3,(H,19,20)
InChIKeyCTSOVXCKJHHGGP-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.83
Rot. Bonds1

About 2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)aniline

2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)aniline (PubChem CID 103386655) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)aniline.

Molecular Properties

Compound Name2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)aniline
PubChem CID103386655
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)aniline
SMILESCC12CCC(c3[nH]c(-c4ccccc4N)nc31)C2(C)C
InChIInChI=1S/C17H21N3/c1-16(2)11-8-9-17(16,3)14-13(11)19-15(20-14)10-6-4-5-7-12(10)18/h4-7,11H,8-9,18H2,1-3H3,(H,19,20)
InChIKeyCTSOVXCKJHHGGP-UHFFFAOYSA-N
XLogP3.83
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)phenyl]methanamine
CID 103386651
1,11,11-trimethyl-6-(2-methylphenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-amine
CID 150532815
2-(1H-benzimidazol-2-yl)aniline;dihydrochloride
CID 133057606
1,10,10-trimethyl-4-pyrrolidin-2-yl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-diene
CID 102969993
2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114016525
16,19,19-trimethyl-10,12,14-triazapentacyclo[14.2.1.02,15.03,11.04,9]nonadeca-2,4,6,8,11,14-hexaen-13-one
CID 136744085
2-(4,5-diethyl-1H-benzimidazol-2-yl)aniline
CID 174832369
1,10,10-trimethyl-5-naphthalen-1-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 140903797
(1R,8S)-1,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2,6-diene-5-thione
CID 40559232
(1R,16S)-1,19,19-trimethyl-3,6-diazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2(15),3,5(10),6,8,11,13-heptaene
CID 10565312
(1R,7S)-1,10,10-trimethyl-5-[6-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-2-pyridinyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 177485125
[(1R,7S)-7,10,10-trimethyl-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]hydrazine
CID 29039739

Frequently Asked Questions

What is the IUPAC name of 2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)aniline?
The IUPAC name of 2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)aniline (CID 103386655) is 2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)aniline.
What is the SMILES notation for 2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)aniline?
The canonical SMILES for 2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)aniline is CC12CCC(c3[nH]c(-c4ccccc4N)nc31)C2(C)C.
What is the InChIKey of 2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)aniline?
The InChIKey is CTSOVXCKJHHGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-16(2)11-8-9-17(16,3)14-13(11)19-15(20-14)10-6-4-5-7-12(10)18/h4-7,11H,8-9,18H2,1-3H3,(H,19,20).
What are the key properties of 2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)aniline?
2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)aniline has a molecular weight of 267.38 g/mol, XLogP of 3.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,10,10-trimethyl-3,5-diazatricyclo[5.2.1.02,6]deca-2(6),3-dien-4-yl)aniline is sourced from PubChem (CID 103386655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).