N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]adamantan-1-amine

C18H23N5 — CID 71605892

IUPACN-[[4-(2H-tetrazol-5-yl)phenyl]methyl]adamantan-1-amine
SMILESc1cc(-c2nn[nH]n2)ccc1CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23N5/c1-3-16(17-20-22-23-21-17)4-2-12(1)11-19-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15,19H,5-11H2,(H,20,21,22,23)
InChIKeyKSBIWIGUGLUQDF-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.93
Rot. Bonds4

About N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]adamantan-1-amine

N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]adamantan-1-amine (PubChem CID 71605892) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[[4-(2H-tetrazol-5-yl)phenyl]methyl]adamantan-1-amine
PubChem CID71605892
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC NameN-[[4-(2H-tetrazol-5-yl)phenyl]methyl]adamantan-1-amine
SMILESc1cc(-c2nn[nH]n2)ccc1CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23N5/c1-3-16(17-20-22-23-21-17)4-2-12(1)11-19-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15,19H,5-11H2,(H,20,21,22,23)
InChIKeyKSBIWIGUGLUQDF-UHFFFAOYSA-N
XLogP2.93
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]adamantan-1-amine?
The IUPAC name of N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]adamantan-1-amine (CID 71605892) is N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]adamantan-1-amine.
What is the SMILES notation for N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]adamantan-1-amine?
The canonical SMILES for N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]adamantan-1-amine is c1cc(-c2nn[nH]n2)ccc1CNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]adamantan-1-amine?
The InChIKey is KSBIWIGUGLUQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-3-16(17-20-22-23-21-17)4-2-12(1)11-19-18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15,19H,5-11H2,(H,20,21,22,23).
What are the key properties of N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]adamantan-1-amine?
N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]adamantan-1-amine has a molecular weight of 309.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]adamantan-1-amine is sourced from PubChem (CID 71605892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).