N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine

C14H19BrN4 — CID 114687035

IUPACN-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN4/c1-3-9-19-13(10-17-18-19)14(16-4-2)11-5-7-12(15)8-6-11/h5-8,10,14,16H,3-4,9H2,1-2H3
InChIKeyUTNZDEDBNLHCJX-UHFFFAOYSA-N
MW323.24 g/mol
LogP3.15
Rot. Bonds6

About N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine

N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine (PubChem CID 114687035) has the molecular formula C14H19BrN4 and a molecular weight of 323.24 g/mol. Its IUPAC name is N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
PubChem CID114687035
Molecular FormulaC14H19BrN4
Molecular Weight323.24 g/mol
Exact Mass322.08
IUPAC NameN-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN4/c1-3-9-19-13(10-17-18-19)14(16-4-2)11-5-7-12(15)8-6-11/h5-8,10,14,16H,3-4,9H2,1-2H3
InChIKeyUTNZDEDBNLHCJX-UHFFFAOYSA-N
XLogP3.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]hydrazine
CID 105192382
N-[(3-bromo-5-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038502
N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038808
N-[(3-propyltriazol-4-yl)-pyrimidin-5-ylmethyl]ethanamine
CID 102923832
N-[(3,5-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038920
N-[(5-bromofuran-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038850
N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687820
N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 107953661
N-[(3-propyltriazol-4-yl)-pyridin-4-ylmethyl]propan-1-amine
CID 114687085
1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038917
N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105182104
1-(2,5-dibromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038962

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine (CID 114687035) is N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine is CCCn1nncc1C(NCC)c1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The InChIKey is UTNZDEDBNLHCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4/c1-3-9-19-13(10-17-18-19)14(16-4-2)11-5-7-12(15)8-6-11/h5-8,10,14,16H,3-4,9H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine has a molecular weight of 323.24 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 114687035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).