3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine

C12H21ClN4 — CID 114631826

IUPAC3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine
SMILESCCCn1ncnc1CNC1CC(Cl)C1(C)C
InChIInChI=1S/C12H21ClN4/c1-4-5-17-11(15-8-16-17)7-14-10-6-9(13)12(10,2)3/h8-10,14H,4-7H2,1-3H3
InChIKeyNIBSXWGPCNCMAW-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.18
Rot. Bonds5

About 3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine

3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine (PubChem CID 114631826) has the molecular formula C12H21ClN4 and a molecular weight of 256.78 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine
PubChem CID114631826
Molecular FormulaC12H21ClN4
Molecular Weight256.78 g/mol
Exact Mass256.15
IUPAC Name3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine
SMILESCCCn1ncnc1CNC1CC(Cl)C1(C)C
InChIInChI=1S/C12H21ClN4/c1-4-5-17-11(15-8-16-17)7-14-10-6-9(13)12(10,2)3/h8-10,14H,4-7H2,1-3H3
InChIKeyNIBSXWGPCNCMAW-UHFFFAOYSA-N
XLogP2.18
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80720030
2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine
CID 106364982
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine
CID 115455578
5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole
CID 83190065
2,2-difluoro-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 115406742
N-[[2-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine
CID 106730595
N-[[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66025559
2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 103461398
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277
N-[[2-[(2-propyl-1,2,4-triazol-3-yl)methyl]cycloheptyl]methyl]propan-2-amine
CID 81035056
2-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carboxylic acid
CID 81007785
2-[(2-propyl-1,2,4-triazol-3-yl)methylamino]oxyacetamide
CID 112673930

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine (CID 114631826) is 3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine is CCCn1ncnc1CNC1CC(Cl)C1(C)C.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine?
The InChIKey is NIBSXWGPCNCMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4/c1-4-5-17-11(15-8-16-17)7-14-10-6-9(13)12(10,2)3/h8-10,14H,4-7H2,1-3H3.
What are the key properties of 3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine?
3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine has a molecular weight of 256.78 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 114631826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).