N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine

C14H19BrN4O — CID 66191814

IUPACN-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
SMILESCOc1ccc(Br)cc1Cn1cc(CNC(C)C)nn1
InChIInChI=1S/C14H19BrN4O/c1-10(2)16-7-13-9-19(18-17-13)8-11-6-12(15)4-5-14(11)20-3/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyHLFNQOWREWDELU-UHFFFAOYSA-N
MW339.24 g/mol
LogP2.60
Rot. Bonds6

About N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine

N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 66191814) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID66191814
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC NameN-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
SMILESCOc1ccc(Br)cc1Cn1cc(CNC(C)C)nn1
InChIInChI=1S/C14H19BrN4O/c1-10(2)16-7-13-9-19(18-17-13)8-11-6-12(15)4-5-14(11)20-3/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyHLFNQOWREWDELU-UHFFFAOYSA-N
XLogP2.60
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66191907
4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole
CID 81449354
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 106870740
N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66192029
N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 104813415
N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107623521
[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 55029615
1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 66193483
4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole
CID 62396004
N-[[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66193225
N-[[4-bromo-2-(2-methoxyphenoxy)phenyl]methyl]propan-2-amine
CID 43283291
4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole
CID 81449512

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine (CID 66191814) is N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine is COc1ccc(Br)cc1Cn1cc(CNC(C)C)nn1.
What is the InChIKey of N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is HLFNQOWREWDELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-10(2)16-7-13-9-19(18-17-13)8-11-6-12(15)4-5-14(11)20-3/h4-6,9-10,16H,7-8H2,1-3H3.
What are the key properties of N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 339.24 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66191814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).