N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine

C14H18BrClN4 — CID 106462118

IUPACN-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1)c1c(Br)nnn1C
InChIInChI=1S/C14H18BrClN4/c1-3-8-17-12(13-14(15)18-19-20(13)2)9-10-4-6-11(16)7-5-10/h4-7,12,17H,3,8-9H2,1-2H3
InChIKeyLEWMRINOXMFUDH-UHFFFAOYSA-N
MW357.68 g/mol
LogP3.51
Rot. Bonds6

About N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine

N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine (PubChem CID 106462118) has the molecular formula C14H18BrClN4 and a molecular weight of 357.68 g/mol. Its IUPAC name is N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine
PubChem CID106462118
Molecular FormulaC14H18BrClN4
Molecular Weight357.68 g/mol
Exact Mass356.04
IUPAC NameN-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1)c1c(Br)nnn1C
InChIInChI=1S/C14H18BrClN4/c1-3-8-17-12(13-14(15)18-19-20(13)2)9-10-4-6-11(16)7-5-10/h4-7,12,17H,3,8-9H2,1-2H3
InChIKeyLEWMRINOXMFUDH-UHFFFAOYSA-N
XLogP3.51
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.68
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine
CID 106462247
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 106462211
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 106464774
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-methoxyethyl]propan-1-amine
CID 106462218
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine
CID 106465347
1-(5-bromo-3-methyltriazol-4-yl)-3-methoxy-N-propylpropan-1-amine
CID 106462207
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-yloxyethyl]propan-1-amine
CID 106464746
N-[2-(4-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 105085259
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine
CID 106462568
N-[2-(4-chlorophenyl)-1-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 43497238
N-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 106465227
[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-methoxyphenyl)ethyl]hydrazine
CID 106465858

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine (CID 106462118) is N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Cl)cc1)c1c(Br)nnn1C.
What is the InChIKey of N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine?
The InChIKey is LEWMRINOXMFUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN4/c1-3-8-17-12(13-14(15)18-19-20(13)2)9-10-4-6-11(16)7-5-10/h4-7,12,17H,3,8-9H2,1-2H3.
What are the key properties of N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine?
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine has a molecular weight of 357.68 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 106462118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).