N-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine

C12H22N4 — CID 81023570

IUPACN-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine
SMILESCn1ncnc1CC(C)(C)CCNC1CC1
InChIInChI=1S/C12H22N4/c1-12(2,6-7-13-10-4-5-10)8-11-14-9-15-16(11)3/h9-10,13H,4-8H2,1-3H3
InChIKeyWXSPAQUWBKTJEY-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.53
Rot. Bonds6

About N-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine

N-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine (PubChem CID 81023570) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is N-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine
PubChem CID81023570
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC NameN-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine
SMILESCn1ncnc1CC(C)(C)CCNC1CC1
InChIInChI=1S/C12H22N4/c1-12(2,6-7-13-10-4-5-10)8-11-14-9-15-16(11)3/h9-10,13H,4-8H2,1-3H3
InChIKeyWXSPAQUWBKTJEY-UHFFFAOYSA-N
XLogP1.53
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine?
The IUPAC name of N-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine (CID 81023570) is N-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine.
What is the SMILES notation for N-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine?
The canonical SMILES for N-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine is Cn1ncnc1CC(C)(C)CCNC1CC1.
What is the InChIKey of N-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine?
The InChIKey is WXSPAQUWBKTJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-12(2,6-7-13-10-4-5-10)8-11-14-9-15-16(11)3/h9-10,13H,4-8H2,1-3H3.
What are the key properties of N-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine?
N-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine has a molecular weight of 222.34 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-4-(2-methyl-1,2,4-triazol-3-yl)butyl]cyclopropanamine is sourced from PubChem (CID 81023570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).