N-benzyl-4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexan-1-amine

C24H27N3 — CID 23112196

IUPACN-benzyl-4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexan-1-amine
SMILESc1ccc(CNC2CCC(N3CCc4cncc5cccc3c45)CC2)cc1
InChIInChI=1S/C24H27N3/c1-2-5-18(6-3-1)15-26-21-9-11-22(12-10-21)27-14-13-20-17-25-16-19-7-4-8-23(27)24(19)20/h1-8,16-17,21-22,26H,9-15H2
InChIKeyKTAZAWBVDTVAGB-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.70
Rot. Bonds4

About N-benzyl-4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexan-1-amine

N-benzyl-4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexan-1-amine (PubChem CID 23112196) has the molecular formula C24H27N3 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-benzyl-4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-benzyl-4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexan-1-amine
PubChem CID23112196
Molecular FormulaC24H27N3
Molecular Weight357.50 g/mol
Exact Mass357.22
IUPAC NameN-benzyl-4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexan-1-amine
SMILESc1ccc(CNC2CCC(N3CCc4cncc5cccc3c45)CC2)cc1
InChIInChI=1S/C24H27N3/c1-2-5-18(6-3-1)15-26-21-9-11-22(12-10-21)27-14-13-20-17-25-16-19-7-4-8-23(27)24(19)20/h1-8,16-17,21-22,26H,9-15H2
InChIKeyKTAZAWBVDTVAGB-UHFFFAOYSA-N
XLogP4.70
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexan-1-amine?
The IUPAC name of N-benzyl-4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexan-1-amine (CID 23112196) is N-benzyl-4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexan-1-amine.
What is the SMILES notation for N-benzyl-4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexan-1-amine?
The canonical SMILES for N-benzyl-4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexan-1-amine is c1ccc(CNC2CCC(N3CCc4cncc5cccc3c45)CC2)cc1.
What is the InChIKey of N-benzyl-4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexan-1-amine?
The InChIKey is KTAZAWBVDTVAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3/c1-2-5-18(6-3-1)15-26-21-9-11-22(12-10-21)27-14-13-20-17-25-16-19-7-4-8-23(27)24(19)20/h1-8,16-17,21-22,26H,9-15H2.
What are the key properties of N-benzyl-4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexan-1-amine?
N-benzyl-4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexan-1-amine has a molecular weight of 357.50 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexan-1-amine is sourced from PubChem (CID 23112196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).