1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine

C9H16Cl2N4 — CID 107867129

IUPAC1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine
SMILESCCC(CCl)(CCl)NCc1cn(C)nn1
InChIInChI=1S/C9H16Cl2N4/c1-3-9(6-10,7-11)12-4-8-5-15(2)14-13-8/h5,12H,3-4,6-7H2,1-2H3
InChIKeyOXWGVDORHBPSSJ-UHFFFAOYSA-N
MW251.16 g/mol
LogP1.53
Rot. Bonds6

About 1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine

1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine (PubChem CID 107867129) has the molecular formula C9H16Cl2N4 and a molecular weight of 251.16 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine
PubChem CID107867129
Molecular FormulaC9H16Cl2N4
Molecular Weight251.16 g/mol
Exact Mass250.08
IUPAC Name1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine
SMILESCCC(CCl)(CCl)NCc1cn(C)nn1
InChIInChI=1S/C9H16Cl2N4/c1-3-9(6-10,7-11)12-4-8-5-15(2)14-13-8/h5,12H,3-4,6-7H2,1-2H3
InChIKeyOXWGVDORHBPSSJ-UHFFFAOYSA-N
XLogP1.53
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 51.53
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

3-ethyl-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine
CID 65039892
2-ethyl-2-[(1-methyltriazol-4-yl)methylamino]butanoic acid
CID 107045011
2-methyl-N-[(1-methyltriazol-4-yl)methyl]but-3-yn-2-amine
CID 63997875
2,4,4-trimethyl-N-[(1-methyltriazol-4-yl)methyl]pentan-2-amine
CID 62755426
2-[(1-tert-butyltriazol-4-yl)methylamino]-2-ethylbutan-1-ol
CID 103399061
N-methoxy-1-(1-methyltriazol-4-yl)methanamine
CID 82707197
2-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine
CID 107054191
ethane;4-ethyl-1-methyltriazole
CID 143593274
1-[2-(chloromethyl)cyclohexyl]-N-[(1-methyltriazol-4-yl)methyl]methanamine
CID 107054064
2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine
CID 106117057
1-chloro-2-(chloromethyl)-N-(quinolin-2-ylmethyl)butan-2-amine
CID 107867234
4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole
CID 107057943

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine?
The IUPAC name of 1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine (CID 107867129) is 1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine?
The canonical SMILES for 1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine is CCC(CCl)(CCl)NCc1cn(C)nn1.
What is the InChIKey of 1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine?
The InChIKey is OXWGVDORHBPSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl2N4/c1-3-9(6-10,7-11)12-4-8-5-15(2)14-13-8/h5,12H,3-4,6-7H2,1-2H3.
What are the key properties of 1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine?
1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine has a molecular weight of 251.16 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 1-chloro-2-(chloromethyl)-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine is sourced from PubChem (CID 107867129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).