N-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine

C16H15ClN4 — CID 81144575

IUPACN-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine
SMILESClc1cc(CNC2CC2)ccc1-n1nnc2ccccc21
InChIInChI=1S/C16H15ClN4/c17-13-9-11(10-18-12-6-7-12)5-8-15(13)21-16-4-2-1-3-14(16)19-20-21/h1-5,8-9,12,18H,6-7,10H2
InChIKeyXYAJCYWXPWWFGM-UHFFFAOYSA-N
MW298.78 g/mol
LogP3.33
Rot. Bonds4

About N-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine

N-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine (PubChem CID 81144575) has the molecular formula C16H15ClN4 and a molecular weight of 298.78 g/mol. Its IUPAC name is N-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine
PubChem CID81144575
Molecular FormulaC16H15ClN4
Molecular Weight298.78 g/mol
Exact Mass298.10
IUPAC NameN-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine
SMILESClc1cc(CNC2CC2)ccc1-n1nnc2ccccc21
InChIInChI=1S/C16H15ClN4/c17-13-9-11(10-18-12-6-7-12)5-8-15(13)21-16-4-2-1-3-14(16)19-20-21/h1-5,8-9,12,18H,6-7,10H2
InChIKeyXYAJCYWXPWWFGM-UHFFFAOYSA-N
XLogP3.33
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine (CID 81144575) is N-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine is Clc1cc(CNC2CC2)ccc1-n1nnc2ccccc21.
What is the InChIKey of N-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine?
The InChIKey is XYAJCYWXPWWFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4/c17-13-9-11(10-18-12-6-7-12)5-8-15(13)21-16-4-2-1-3-14(16)19-20-21/h1-5,8-9,12,18H,6-7,10H2.
What are the key properties of N-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine?
N-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine has a molecular weight of 298.78 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine is sourced from PubChem (CID 81144575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).