N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine

C17H23BrN4 — CID 177371617

IUPACN-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine
SMILESBrc1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1
InChIInChI=1S/C17H23BrN4/c18-15-9-7-14(8-10-15)12-22-13-17(20-21-22)11-19-16-5-3-1-2-4-6-16/h7-10,13,16,19H,1-6,11-12H2
InChIKeyQGOXZNBUSSHYBZ-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.90
Rot. Bonds5

About N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine

N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine (PubChem CID 177371617) has the molecular formula C17H23BrN4 and a molecular weight of 363.30 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine
PubChem CID177371617
Molecular FormulaC17H23BrN4
Molecular Weight363.30 g/mol
Exact Mass362.11
IUPAC NameN-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine
SMILESBrc1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1
InChIInChI=1S/C17H23BrN4/c18-15-9-7-14(8-10-15)12-22-13-17(20-21-22)11-19-16-5-3-1-2-4-6-16/h7-10,13,16,19H,1-6,11-12H2
InChIKeyQGOXZNBUSSHYBZ-UHFFFAOYSA-N
XLogP3.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine (CID 177371617) is N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine is Brc1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine?
The InChIKey is QGOXZNBUSSHYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4/c18-15-9-7-14(8-10-15)12-22-13-17(20-21-22)11-19-16-5-3-1-2-4-6-16/h7-10,13,16,19H,1-6,11-12H2.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine?
N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine has a molecular weight of 363.30 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine is sourced from PubChem (CID 177371617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).