2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine

C14H19BrN4 — CID 107053010

IUPAC2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
SMILESCNCC(Cc1cccc(Br)c1)Cc1cn(C)nn1
InChIInChI=1S/C14H19BrN4/c1-16-9-12(8-14-10-19(2)18-17-14)6-11-4-3-5-13(15)7-11/h3-5,7,10,12,16H,6,8-9H2,1-2H3
InChIKeyJQCBRWWPNIIBCP-UHFFFAOYSA-N
MW323.24 g/mol
LogP2.20
Rot. Bonds6

About 2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine

2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine (PubChem CID 107053010) has the molecular formula C14H19BrN4 and a molecular weight of 323.24 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
PubChem CID107053010
Molecular FormulaC14H19BrN4
Molecular Weight323.24 g/mol
Exact Mass322.08
IUPAC Name2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
SMILESCNCC(Cc1cccc(Br)c1)Cc1cn(C)nn1
InChIInChI=1S/C14H19BrN4/c1-16-9-12(8-14-10-19(2)18-17-14)6-11-4-3-5-13(15)7-11/h3-5,7,10,12,16H,6,8-9H2,1-2H3
InChIKeyJQCBRWWPNIIBCP-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine
CID 107053018
2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107052956
4-[2-(3-bromophenyl)ethyl]-1-methyltriazole
CID 112717449
2-[(3-bromophenyl)methyl]-3-(4-chlorophenyl)-N-methylpropan-1-amine
CID 63522603
N-ethyl-2-[(3-methoxyphenyl)methyl]-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107053022
2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine
CID 82925875
4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole
CID 107058155
2-[(3-bromophenyl)methyl]-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 62515402
2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107052862
2-[(3-bromophenyl)methyl]-3-(5-bromothiophen-2-yl)-N-methylpropan-1-amine
CID 63522640
2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine
CID 107897206
2-[(3-bromophenyl)methyl]-N-methyl-3-(2-methyl-1,3-thiazol-5-yl)propan-1-amine
CID 55143678

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine (CID 107053010) is 2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine is CNCC(Cc1cccc(Br)c1)Cc1cn(C)nn1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine?
The InChIKey is JQCBRWWPNIIBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4/c1-16-9-12(8-14-10-19(2)18-17-14)6-11-4-3-5-13(15)7-11/h3-5,7,10,12,16H,6,8-9H2,1-2H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine?
2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine has a molecular weight of 323.24 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine is sourced from PubChem (CID 107053010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).