N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride

C16H31Cl2N5 — CID 154884939

IUPACN-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride
SMILESCCCn1cnnc1CNC1CCC2(CCNCC2)CC1.Cl.Cl
InChIInChI=1S/C16H29N5.2ClH/c1-2-11-21-13-19-20-15(21)12-18-14-3-5-16(6-4-14)7-9-17-10-8-16;;/h13-14,17-18H,2-12H2,1H3;2*1H
InChIKeyZREFURWLQGYQTH-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.93
Rot. Bonds5

About N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride

N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride (PubChem CID 154884939) has the molecular formula C16H31Cl2N5 and a molecular weight of 364.37 g/mol. Its IUPAC name is N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride.

Molecular Properties

Compound NameN-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride
PubChem CID154884939
Molecular FormulaC16H31Cl2N5
Molecular Weight364.37 g/mol
Exact Mass363.20
IUPAC NameN-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride
SMILESCCCn1cnnc1CNC1CCC2(CCNCC2)CC1.Cl.Cl
InChIInChI=1S/C16H29N5.2ClH/c1-2-11-21-13-19-20-15(21)12-18-14-3-5-16(6-4-14)7-9-17-10-8-16;;/h13-14,17-18H,2-12H2,1H3;2*1H
InChIKeyZREFURWLQGYQTH-UHFFFAOYSA-N
XLogP2.93
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine
CID 131913113
1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
CID 72842762
3,3-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine
CID 80706414
N-[(1,5-dimethylindazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride
CID 154924781
N-[[4-(aminomethyl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine
CID 56721681
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperidin-3-amine
CID 106302127
(2R)-7-methoxy-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 95220305
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexanamine
CID 60762129
(3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95716256
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]cyclopentanamine
CID 115656753
4-[(3-azaspiro[5.5]undecan-9-ylamino)methyl]-1,3-thiazol-2-amine;trihydrochloride
CID 166247451
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylpiperidin-4-amine
CID 113260212

Frequently Asked Questions

What is the IUPAC name of N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride?
The IUPAC name of N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride (CID 154884939) is N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride.
What is the SMILES notation for N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride?
The canonical SMILES for N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride is CCCn1cnnc1CNC1CCC2(CCNCC2)CC1.Cl.Cl.
What is the InChIKey of N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride?
The InChIKey is ZREFURWLQGYQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5.2ClH/c1-2-11-21-13-19-20-15(21)12-18-14-3-5-16(6-4-14)7-9-17-10-8-16;;/h13-14,17-18H,2-12H2,1H3;2*1H.
What are the key properties of N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride?
N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride has a molecular weight of 364.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride is sourced from PubChem (CID 154884939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).