N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine

C16H29N5 — CID 56718643

IUPACN-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine
SMILESCCn1ncnc1C(C)NC1CCC2(CCNCC2)CC1
InChIInChI=1S/C16H29N5/c1-3-21-15(18-12-19-21)13(2)20-14-4-6-16(7-5-14)8-10-17-11-9-16/h12-14,17,20H,3-11H2,1-2H3
InChIKeyMHAQEWXDOJNMSC-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.26
Rot. Bonds4

About N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine

N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine (PubChem CID 56718643) has the molecular formula C16H29N5 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine.

Molecular Properties

Compound NameN-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine
PubChem CID56718643
Molecular FormulaC16H29N5
Molecular Weight291.44 g/mol
Exact Mass291.24
IUPAC NameN-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine
SMILESCCn1ncnc1C(C)NC1CCC2(CCNCC2)CC1
InChIInChI=1S/C16H29N5/c1-3-21-15(18-12-19-21)13(2)20-14-4-6-16(7-5-14)8-10-17-11-9-16/h12-14,17,20H,3-11H2,1-2H3
InChIKeyMHAQEWXDOJNMSC-UHFFFAOYSA-N
XLogP2.26
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine?
The IUPAC name of N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine (CID 56718643) is N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine.
What is the SMILES notation for N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine?
The canonical SMILES for N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine is CCn1ncnc1C(C)NC1CCC2(CCNCC2)CC1.
What is the InChIKey of N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine?
The InChIKey is MHAQEWXDOJNMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5/c1-3-21-15(18-12-19-21)13(2)20-14-4-6-16(7-5-14)8-10-17-11-9-16/h12-14,17,20H,3-11H2,1-2H3.
What are the key properties of N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine?
N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine has a molecular weight of 291.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine is sourced from PubChem (CID 56718643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).