N-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine

C20H29N5O — CID 131951228

IUPACN-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine
SMILESCc1ccc(C(C)CCNC23CC4CC(C2)CC(n2ncnn2)(C4)C3)o1
InChIInChI=1S/C20H29N5O/c1-14(18-4-3-15(2)26-18)5-6-21-19-8-16-7-17(9-19)11-20(10-16,12-19)25-23-13-22-24-25/h3-4,13-14,16-17,21H,5-12H2,1-2H3
InChIKeyPXXBWJWEDLRRBE-UHFFFAOYSA-N
MW355.49 g/mol
LogP3.41
Rot. Bonds6

About N-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine

N-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine (PubChem CID 131951228) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is N-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine.

Molecular Properties

Compound NameN-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine
PubChem CID131951228
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC NameN-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine
SMILESCc1ccc(C(C)CCNC23CC4CC(C2)CC(n2ncnn2)(C4)C3)o1
InChIInChI=1S/C20H29N5O/c1-14(18-4-3-15(2)26-18)5-6-21-19-8-16-7-17(9-19)11-20(10-16,12-19)25-23-13-22-24-25/h3-4,13-14,16-17,21H,5-12H2,1-2H3
InChIKeyPXXBWJWEDLRRBE-UHFFFAOYSA-N
XLogP3.41
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine?
The IUPAC name of N-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine (CID 131951228) is N-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine.
What is the SMILES notation for N-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine?
The canonical SMILES for N-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine is Cc1ccc(C(C)CCNC23CC4CC(C2)CC(n2ncnn2)(C4)C3)o1.
What is the InChIKey of N-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine?
The InChIKey is PXXBWJWEDLRRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-14(18-4-3-15(2)26-18)5-6-21-19-8-16-7-17(9-19)11-20(10-16,12-19)25-23-13-22-24-25/h3-4,13-14,16-17,21H,5-12H2,1-2H3.
What are the key properties of N-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine?
N-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine has a molecular weight of 355.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methylfuran-2-yl)butyl]-3-(tetrazol-2-yl)adamantan-1-amine is sourced from PubChem (CID 131951228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).