[4-amino-1-(4-methylphenyl)azepan-4-yl]methanol

C14H22N2O — CID 115040445

IUPAC[4-amino-1-(4-methylphenyl)azepan-4-yl]methanol
SMILESCc1ccc(N2CCCC(N)(CO)CC2)cc1
InChIInChI=1S/C14H22N2O/c1-12-3-5-13(6-4-12)16-9-2-7-14(15,11-17)8-10-16/h3-6,17H,2,7-11,15H2,1H3
InChIKeyRZJMVANNJOORBB-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.68
Rot. Bonds2

About [4-amino-1-(4-methylphenyl)azepan-4-yl]methanol

[4-amino-1-(4-methylphenyl)azepan-4-yl]methanol (PubChem CID 115040445) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is [4-amino-1-(4-methylphenyl)azepan-4-yl]methanol.

Molecular Properties

Compound Name[4-amino-1-(4-methylphenyl)azepan-4-yl]methanol
PubChem CID115040445
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name[4-amino-1-(4-methylphenyl)azepan-4-yl]methanol
SMILESCc1ccc(N2CCCC(N)(CO)CC2)cc1
InChIInChI=1S/C14H22N2O/c1-12-3-5-13(6-4-12)16-9-2-7-14(15,11-17)8-10-16/h3-6,17H,2,7-11,15H2,1H3
InChIKeyRZJMVANNJOORBB-UHFFFAOYSA-N
XLogP1.68
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[4-amino-1-(4-bromophenyl)piperidin-4-yl]methanol
CID 115052226
[4-amino-1-(3,4-dimethylphenyl)piperidin-4-yl]methanol
CID 117012104
[4-amino-1-[(4-methylphenyl)methyl]piperidin-4-yl]methanol
CID 117012093
[3-amino-1-(4-chlorophenyl)pyrrolidin-3-yl]methanol
CID 115035883
[3-amino-1-(2,6-dimethylphenyl)piperidin-3-yl]methanol
CID 117012529
[4-amino-1-(1,3-benzodioxol-5-yl)piperidin-4-yl]methanol
CID 117012141
4,4-difluoro-1-(4-methylphenyl)piperidine;ethane
CID 145061539
methyl 4-amino-1-(4-methylphenyl)piperidine-4-carboxylate
CID 91798628
[4-amino-1-(2,3-dimethylphenyl)piperidin-4-yl]methanol
CID 117012107
methyl 4-amino-1-(4-methylphenyl)piperidine-4-carboxylate;hydrochloride
CID 91798629
[3-amino-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]methanol
CID 117012230
1,3-bis(4-methylphenyl)-1,3-diazinane
CID 22020050

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-(4-methylphenyl)azepan-4-yl]methanol?
The IUPAC name of [4-amino-1-(4-methylphenyl)azepan-4-yl]methanol (CID 115040445) is [4-amino-1-(4-methylphenyl)azepan-4-yl]methanol.
What is the SMILES notation for [4-amino-1-(4-methylphenyl)azepan-4-yl]methanol?
The canonical SMILES for [4-amino-1-(4-methylphenyl)azepan-4-yl]methanol is Cc1ccc(N2CCCC(N)(CO)CC2)cc1.
What is the InChIKey of [4-amino-1-(4-methylphenyl)azepan-4-yl]methanol?
The InChIKey is RZJMVANNJOORBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-12-3-5-13(6-4-12)16-9-2-7-14(15,11-17)8-10-16/h3-6,17H,2,7-11,15H2,1H3.
What are the key properties of [4-amino-1-(4-methylphenyl)azepan-4-yl]methanol?
[4-amino-1-(4-methylphenyl)azepan-4-yl]methanol has a molecular weight of 234.34 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-(4-methylphenyl)azepan-4-yl]methanol is sourced from PubChem (CID 115040445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).