13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine

C16H17N3 — CID 10514911

IUPAC13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine
SMILESCc1ccc2c(c1)CN1CN2Cc2cc(N)ccc21
InChIInChI=1S/C16H17N3/c1-11-2-4-15-12(6-11)8-18-10-19(15)9-13-7-14(17)3-5-16(13)18/h2-7H,8-10,17H2,1H3
InChIKeySGNUCRBUQDJKDU-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.87
Rot. Bonds

About 13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine

13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine (PubChem CID 10514911) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine.

Molecular Properties

Compound Name13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine
PubChem CID10514911
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine
SMILESCc1ccc2c(c1)CN1CN2Cc2cc(N)ccc21
InChIInChI=1S/C16H17N3/c1-11-2-4-15-12(6-11)8-18-10-19(15)9-13-7-14(17)3-5-16(13)18/h2-7H,8-10,17H2,1H3
InChIKeySGNUCRBUQDJKDU-UHFFFAOYSA-N
XLogP2.87
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-methylphenyl)-1,3-dihydroisoindol-5-amine
CID 43175755
2-(2-chloro-4-methylphenyl)-1,3-dihydroisoindol-5-amine
CID 43370216
bis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one)
CID 139199001
2-(2-fluoro-5-methylphenyl)-1,3-dihydroisoindol-5-amine
CID 43370222
4-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene
CID 143076291
2-(4-methylphenyl)-1,3-dihydroisoindol-5-amine
CID 24810857
1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-7-amine
CID 146338288
1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-dicarboxylic acid
CID 11088185
1-iodo-5-methyl-2,3-dihydroindole
CID 134548249
2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
CID 122400799
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dihydroindol-5-amine
CID 66362726
5,13-bis(4-methoxyphenyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 11532152

Frequently Asked Questions

What is the IUPAC name of 13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine?
The IUPAC name of 13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine (CID 10514911) is 13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine.
What is the SMILES notation for 13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine?
The canonical SMILES for 13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine is Cc1ccc2c(c1)CN1CN2Cc2cc(N)ccc21.
What is the InChIKey of 13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine?
The InChIKey is SGNUCRBUQDJKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-11-2-4-15-12(6-11)8-18-10-19(15)9-13-7-14(17)3-5-16(13)18/h2-7H,8-10,17H2,1H3.
What are the key properties of 13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine?
13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine has a molecular weight of 251.33 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-amine is sourced from PubChem (CID 10514911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).