1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine

C12H21BrN4 — CID 80691350

IUPAC1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCCCn1ncnc1CN(C)CC1CC(Br)C1
InChIInChI=1S/C12H21BrN4/c1-3-4-17-12(14-9-15-17)8-16(2)7-10-5-11(13)6-10/h9-11H,3-8H2,1-2H3
InChIKeyYBBCPKQUVDSKMJ-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.29
Rot. Bonds6

About 1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine

1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 80691350) has the molecular formula C12H21BrN4 and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID80691350
Molecular FormulaC12H21BrN4
Molecular Weight301.23 g/mol
Exact Mass300.09
IUPAC Name1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCCCn1ncnc1CN(C)CC1CC(Br)C1
InChIInChI=1S/C12H21BrN4/c1-3-4-17-12(14-9-15-17)8-16(2)7-10-5-11(13)6-10/h9-11H,3-8H2,1-2H3
InChIKeyYBBCPKQUVDSKMJ-UHFFFAOYSA-N
XLogP2.29
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 80691350) is 1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine is CCCn1ncnc1CN(C)CC1CC(Br)C1.
What is the InChIKey of 1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is YBBCPKQUVDSKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4/c1-3-4-17-12(14-9-15-17)8-16(2)7-10-5-11(13)6-10/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 301.23 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromocyclobutyl)-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 80691350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).