[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine

C18H19N5 — CID 118188894

IUPAC[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine
SMILESCc1cc2c(ccc3nnc(C)n32)n1Cc1cccc(CN)c1
InChIInChI=1S/C18H19N5/c1-12-8-17-16(6-7-18-21-20-13(2)23(17)18)22(12)11-15-5-3-4-14(9-15)10-19/h3-9H,10-11,19H2,1-2H3
InChIKeyNMDFUXGAZUXRKR-UHFFFAOYSA-N
MW305.39 g/mol
LogP2.81
Rot. Bonds3

About [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine

[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine (PubChem CID 118188894) has the molecular formula C18H19N5 and a molecular weight of 305.39 g/mol. Its IUPAC name is [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine
PubChem CID118188894
Molecular FormulaC18H19N5
Molecular Weight305.39 g/mol
Exact Mass305.16
IUPAC Name[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine
SMILESCc1cc2c(ccc3nnc(C)n32)n1Cc1cccc(CN)c1
InChIInChI=1S/C18H19N5/c1-12-8-17-16(6-7-18-21-20-13(2)23(17)18)22(12)11-15-5-3-4-14(9-15)10-19/h3-9H,10-11,19H2,1-2H3
InChIKeyNMDFUXGAZUXRKR-UHFFFAOYSA-N
XLogP2.81
TPSA61.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine with MolForge

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Related Compounds

[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate
CID 118159568
5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
CID 118159471
5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
CID 118159806
5-benzyl-12-methyl-4-thiophen-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 118159609
N,12-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
CID 118159586
3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde
CID 118159651
1-[[3-(aminomethyl)phenyl]methyl]-4,6-dimethylpyrimidin-2-one
CID 16782206
5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 118159621
[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone
CID 118159450
N-(azetidin-3-ylmethyl)-5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
CID 118159758
[5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol
CID 123242169
N'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine
CID 123844945

Frequently Asked Questions

What is the IUPAC name of [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine?
The IUPAC name of [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine (CID 118188894) is [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine.
What is the SMILES notation for [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine?
The canonical SMILES for [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine is Cc1cc2c(ccc3nnc(C)n32)n1Cc1cccc(CN)c1.
What is the InChIKey of [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine?
The InChIKey is NMDFUXGAZUXRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5/c1-12-8-17-16(6-7-18-21-20-13(2)23(17)18)22(12)11-15-5-3-4-14(9-15)10-19/h3-9H,10-11,19H2,1-2H3.
What are the key properties of [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine?
[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine has a molecular weight of 305.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine is sourced from PubChem (CID 118188894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).