N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]cycloheptanamine

C18H26N4 — CID 177371620

IUPACN-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]cycloheptanamine
SMILESCc1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1
InChIInChI=1S/C18H26N4/c1-15-8-10-16(11-9-15)13-22-14-18(20-21-22)12-19-17-6-4-2-3-5-7-17/h8-11,14,17,19H,2-7,12-13H2,1H3
InChIKeyHHFJUFGQJMYAME-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.45
Rot. Bonds5

About N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]cycloheptanamine

N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]cycloheptanamine (PubChem CID 177371620) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]cycloheptanamine
PubChem CID177371620
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC NameN-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]cycloheptanamine
SMILESCc1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1
InChIInChI=1S/C18H26N4/c1-15-8-10-16(11-9-15)13-22-14-18(20-21-22)12-19-17-6-4-2-3-5-7-17/h8-11,14,17,19H,2-7,12-13H2,1H3
InChIKeyHHFJUFGQJMYAME-UHFFFAOYSA-N
XLogP3.45
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methylbenzyl)-4-phenyl-1 h-1,2,3-triazole
CID 14612069
N-[(1-benzyltriazol-4-yl)methyl]aniline
CID 16745947
1-[4-[(S)-(benzylamino)-cyclohexylmethyl]triazol-1-yl]cyclopropane-1-carbonitrile
CID 69925414
1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile
CID 71452494
1-Benzyl-4-hexyl-triazole
CID 54772019
1-Benzyl-4-cyclohexyl-1 h-1,2,3-triazole
CID 54772021
N-methyl-N-[[4-[(1-methyltriazol-4-yl)methyl]phenyl]methyl]prop-2-yn-1-amine
CID 132579938
(2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 147962139
(2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 149481187
1-Benzyl-4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidine
CID 155510683
trans-(1R,2S)-2-phenyl-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine
CID 164624543
1-Benzyl-4-decyl-1H-1,2,3-triazole
CID 46204132

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]cycloheptanamine?
The IUPAC name of N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]cycloheptanamine (CID 177371620) is N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]cycloheptanamine.
What is the SMILES notation for N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]cycloheptanamine?
The canonical SMILES for N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]cycloheptanamine is Cc1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1.
What is the InChIKey of N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]cycloheptanamine?
The InChIKey is HHFJUFGQJMYAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4/c1-15-8-10-16(11-9-15)13-22-14-18(20-21-22)12-19-17-6-4-2-3-5-7-17/h8-11,14,17,19H,2-7,12-13H2,1H3.
What are the key properties of N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]cycloheptanamine?
N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]cycloheptanamine has a molecular weight of 298.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]cycloheptanamine is sourced from PubChem (CID 177371620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).