N-[[3-(1H-imidazol-5-yl)phenyl]methyl]cycloheptanamine

C17H23N3 — CID 10778413

IUPACN-[[3-(1H-imidazol-5-yl)phenyl]methyl]cycloheptanamine
SMILESc1cc(CNC2CCCCCC2)cc(-c2cnc[nH]2)c1
InChIInChI=1S/C17H23N3/c1-2-4-9-16(8-3-1)19-11-14-6-5-7-15(10-14)17-12-18-13-20-17/h5-7,10,12-13,16,19H,1-4,8-9,11H2,(H,18,20)
InChIKeyHMTYBHWEWDQDCC-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.89
Rot. Bonds4

About N-[[3-(1H-imidazol-5-yl)phenyl]methyl]cycloheptanamine

N-[[3-(1H-imidazol-5-yl)phenyl]methyl]cycloheptanamine (PubChem CID 10778413) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is N-[[3-(1H-imidazol-5-yl)phenyl]methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[[3-(1H-imidazol-5-yl)phenyl]methyl]cycloheptanamine
PubChem CID10778413
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC NameN-[[3-(1H-imidazol-5-yl)phenyl]methyl]cycloheptanamine
SMILESc1cc(CNC2CCCCCC2)cc(-c2cnc[nH]2)c1
InChIInChI=1S/C17H23N3/c1-2-4-9-16(8-3-1)19-11-14-6-5-7-15(10-14)17-12-18-13-20-17/h5-7,10,12-13,16,19H,1-4,8-9,11H2,(H,18,20)
InChIKeyHMTYBHWEWDQDCC-UHFFFAOYSA-N
XLogP3.89
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1H-imidazol-5-yl)phenyl]methyl]cycloheptanamine?
The IUPAC name of N-[[3-(1H-imidazol-5-yl)phenyl]methyl]cycloheptanamine (CID 10778413) is N-[[3-(1H-imidazol-5-yl)phenyl]methyl]cycloheptanamine.
What is the SMILES notation for N-[[3-(1H-imidazol-5-yl)phenyl]methyl]cycloheptanamine?
The canonical SMILES for N-[[3-(1H-imidazol-5-yl)phenyl]methyl]cycloheptanamine is c1cc(CNC2CCCCCC2)cc(-c2cnc[nH]2)c1.
What is the InChIKey of N-[[3-(1H-imidazol-5-yl)phenyl]methyl]cycloheptanamine?
The InChIKey is HMTYBHWEWDQDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-2-4-9-16(8-3-1)19-11-14-6-5-7-15(10-14)17-12-18-13-20-17/h5-7,10,12-13,16,19H,1-4,8-9,11H2,(H,18,20).
What are the key properties of N-[[3-(1H-imidazol-5-yl)phenyl]methyl]cycloheptanamine?
N-[[3-(1H-imidazol-5-yl)phenyl]methyl]cycloheptanamine has a molecular weight of 269.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-imidazol-5-yl)phenyl]methyl]cycloheptanamine is sourced from PubChem (CID 10778413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).