2-(azepan-1-yl)-4-methylbenzenecarboximidamide

C14H21N3 — CID 55057394

IUPAC2-(azepan-1-yl)-4-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C)cc1N1CCCCCC1
InChIInChI=1S/C14H21N3/c1-11-6-7-12(14(15)16)13(10-11)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H3,15,16)
InChIKeyCHVBUZVWLBCSFM-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.66
Rot. Bonds2

About 2-(azepan-1-yl)-4-methylbenzenecarboximidamide

2-(azepan-1-yl)-4-methylbenzenecarboximidamide (PubChem CID 55057394) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-methylbenzenecarboximidamide
PubChem CID55057394
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name2-(azepan-1-yl)-4-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C)cc1N1CCCCCC1
InChIInChI=1S/C14H21N3/c1-11-6-7-12(14(15)16)13(10-11)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H3,15,16)
InChIKeyCHVBUZVWLBCSFM-UHFFFAOYSA-N
XLogP2.66
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-piperidin-1-ylbenzenecarboximidamide
CID 107930307
2-(3-azaspiro[5.5]undecan-3-yl)-4-methylbenzenecarboximidamide
CID 62937438
4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide
CID 62973944
4-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 103496232
4-bromo-2-piperidin-1-ylbenzenecarboximidamide
CID 114904395
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylbenzenecarboximidamide
CID 113335752
2-(azocan-1-yl)benzenecarboximidamide
CID 28801457
4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
CID 63609906
2-(azepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938994
2-(2,2-dimethylmorpholin-4-yl)-4-methylbenzenecarboximidamide
CID 62309167
4-(azocan-1-yl)-2-methylbenzenecarboximidamide
CID 81279161
4-methyl-2-piperidin-1-ylbenzoic acid
CID 62710167

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-methylbenzenecarboximidamide?
The IUPAC name of 2-(azepan-1-yl)-4-methylbenzenecarboximidamide (CID 55057394) is 2-(azepan-1-yl)-4-methylbenzenecarboximidamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-methylbenzenecarboximidamide?
The canonical SMILES for 2-(azepan-1-yl)-4-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(C)cc1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-4-methylbenzenecarboximidamide?
The InChIKey is CHVBUZVWLBCSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-11-6-7-12(14(15)16)13(10-11)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H3,15,16).
What are the key properties of 2-(azepan-1-yl)-4-methylbenzenecarboximidamide?
2-(azepan-1-yl)-4-methylbenzenecarboximidamide has a molecular weight of 231.34 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-methylbenzenecarboximidamide is sourced from PubChem (CID 55057394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).