N-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine

C16H21BrN4 — CID 107053018

IUPACN-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine
SMILESCn1cc(CC(CNC2CC2)Cc2cccc(Br)c2)nn1
InChIInChI=1S/C16H21BrN4/c1-21-11-16(19-20-21)9-13(10-18-15-5-6-15)7-12-3-2-4-14(17)8-12/h2-4,8,11,13,15,18H,5-7,9-10H2,1H3
InChIKeyDYFNAXHBBHGICU-UHFFFAOYSA-N
MW349.28 g/mol
LogP2.73
Rot. Bonds7

About N-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine

N-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine (PubChem CID 107053018) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is N-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine
PubChem CID107053018
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC NameN-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine
SMILESCn1cc(CC(CNC2CC2)Cc2cccc(Br)c2)nn1
InChIInChI=1S/C16H21BrN4/c1-21-11-16(19-20-21)9-13(10-18-15-5-6-15)7-12-3-2-4-14(17)8-12/h2-4,8,11,13,15,18H,5-7,9-10H2,1H3
InChIKeyDYFNAXHBBHGICU-UHFFFAOYSA-N
XLogP2.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107053010
N-[2-[(2-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine
CID 107053062
N-[2-[(3-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-5-yl)propyl]cyclopropanamine
CID 63019452
1-(cyclopropylamino)-3-(1-methyltriazol-4-yl)propan-2-ol
CID 107057618
4-[2-(3-bromophenyl)ethyl]-1-methyltriazole
CID 112717449
N-[2-(3-fluorophenyl)-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine
CID 107053416
N-[2-(3-chlorophenyl)-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine
CID 107053433
N-[2-[(4-bromophenyl)methyl]-3-(1-methylpyrazol-3-yl)propyl]cyclopropanamine
CID 82869744
N-ethyl-2-[(3-methoxyphenyl)methyl]-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107053022
4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole
CID 107058155
2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107052862
N-[2-benzyl-3-(3-methylphenyl)propyl]cyclopropanamine
CID 62531282

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine?
The IUPAC name of N-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine (CID 107053018) is N-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine?
The canonical SMILES for N-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine is Cn1cc(CC(CNC2CC2)Cc2cccc(Br)c2)nn1.
What is the InChIKey of N-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine?
The InChIKey is DYFNAXHBBHGICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4/c1-21-11-16(19-20-21)9-13(10-18-15-5-6-15)7-12-3-2-4-14(17)8-12/h2-4,8,11,13,15,18H,5-7,9-10H2,1H3.
What are the key properties of N-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine?
N-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine has a molecular weight of 349.28 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine is sourced from PubChem (CID 107053018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).