N-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine

C19H18ClN5 — CID 4860371

IUPACN-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
SMILESCc1cc(C)c2c(n1)nn1c(Nc3ccc(C)c(Cl)c3)cc(C)nc21
InChIInChI=1S/C19H18ClN5/c1-10-5-6-14(9-15(10)20)23-16-8-13(4)22-19-17-11(2)7-12(3)21-18(17)24-25(16)19/h5-9,23H,1-4H3
InChIKeyZXPYYWSIONQRSE-UHFFFAOYSA-N
MW351.84 g/mol
LogP4.91
Rot. Bonds2

About N-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine

N-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine (PubChem CID 4860371) has the molecular formula C19H18ClN5 and a molecular weight of 351.84 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
PubChem CID4860371
Molecular FormulaC19H18ClN5
Molecular Weight351.84 g/mol
Exact Mass351.13
IUPAC NameN-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
SMILESCc1cc(C)c2c(n1)nn1c(Nc3ccc(C)c(Cl)c3)cc(C)nc21
InChIInChI=1S/C19H18ClN5/c1-10-5-6-14(9-15(10)20)23-16-8-13(4)22-19-17-11(2)7-12(3)21-18(17)24-25(16)19/h5-9,23H,1-4H3
InChIKeyZXPYYWSIONQRSE-UHFFFAOYSA-N
XLogP4.91
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine with MolForge

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Related Compounds

11,13-dimethyl-N-(4-methylphenyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
CID 4975880
N-(3-chloro-4-methylphenyl)-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 23608472
N-(3-imidazol-1-ylpropyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
CID 666095
2-(3-chloro-4-methylanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 55195359
N-(3,4-dichlorophenyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3771010
3-(4-chlorophenyl)-2,5-dimethyl-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 4639362
1-(3-chloro-4-methylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine
CID 17308035
11,13-dimethyl-N-(2-phenylethyl)-4-propyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
CID 4969783
N-(4-chloro-3-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 71079204
4-N-(3-chloro-4-methylphenyl)-2-methylbenzene-1,4-diamine
CID 43436245
4-ethyl-N-(3-imidazol-1-ylpropyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
CID 95808195
4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
CID 19916181

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine (CID 4860371) is N-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine is Cc1cc(C)c2c(n1)nn1c(Nc3ccc(C)c(Cl)c3)cc(C)nc21.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The InChIKey is ZXPYYWSIONQRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5/c1-10-5-6-14(9-15(10)20)23-16-8-13(4)22-19-17-11(2)7-12(3)21-18(17)24-25(16)19/h5-9,23H,1-4H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
N-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine has a molecular weight of 351.84 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine is sourced from PubChem (CID 4860371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).