1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine

C15H22ClN5 — CID 103398850

IUPAC1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1c(Cl)cccc1NCc1cn(C(C)(C)C)nn1
InChIInChI=1S/C15H22ClN5/c1-15(2,3)21-10-11(18-19-21)9-17-13-8-6-7-12(16)14(13)20(4)5/h6-8,10,17H,9H2,1-5H3
InChIKeyHMKWXMQBQCEUHW-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.36
Rot. Bonds4

About 1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine

1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine (PubChem CID 103398850) has the molecular formula C15H22ClN5 and a molecular weight of 307.83 g/mol. Its IUPAC name is 1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
PubChem CID103398850
Molecular FormulaC15H22ClN5
Molecular Weight307.83 g/mol
Exact Mass307.16
IUPAC Name1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1c(Cl)cccc1NCc1cn(C(C)(C)C)nn1
InChIInChI=1S/C15H22ClN5/c1-15(2,3)21-10-11(18-19-21)9-17-13-8-6-7-12(16)14(13)20(4)5/h6-8,10,17H,9H2,1-5H3
InChIKeyHMKWXMQBQCEUHW-UHFFFAOYSA-N
XLogP3.36
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine (CID 103398850) is 1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine is CN(C)c1c(Cl)cccc1NCc1cn(C(C)(C)C)nn1.
What is the InChIKey of 1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine?
The InChIKey is HMKWXMQBQCEUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5/c1-15(2,3)21-10-11(18-19-21)9-17-13-8-6-7-12(16)14(13)20(4)5/h6-8,10,17H,9H2,1-5H3.
What are the key properties of 1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine?
1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine has a molecular weight of 307.83 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 103398850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).