[4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine

C17H28N2O — CID 84754923

IUPAC[4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine
SMILESCC(C)Oc1cc(CN2CCCCCC2)ccc1CN
InChIInChI=1S/C17H28N2O/c1-14(2)20-17-11-15(7-8-16(17)12-18)13-19-9-5-3-4-6-10-19/h7-8,11,14H,3-6,9-10,12-13,18H2,1-2H3
InChIKeyMLKJNEGAOUQURT-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.31
Rot. Bonds5

About [4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine

[4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine (PubChem CID 84754923) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is [4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine.

Molecular Properties

Compound Name[4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine
PubChem CID84754923
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name[4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine
SMILESCC(C)Oc1cc(CN2CCCCCC2)ccc1CN
InChIInChI=1S/C17H28N2O/c1-14(2)20-17-11-15(7-8-16(17)12-18)13-19-9-5-3-4-6-10-19/h7-8,11,14H,3-6,9-10,12-13,18H2,1-2H3
InChIKeyMLKJNEGAOUQURT-UHFFFAOYSA-N
XLogP3.31
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-methoxy-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methanamine
CID 106785252
[2-methyl-5-(piperidin-1-ylmethyl)phenyl]methanamine
CID 125454284
1-[1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]piperidin-4-yl]ethanol
CID 106835613
N-[[4-(aminomethyl)-3-propan-2-yloxyphenyl]methyl]-N-methylcyclohexanamine
CID 84754933
[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanamine
CID 84754851
[2-ethoxy-4-(morpholin-4-ylmethyl)phenyl]methanamine
CID 84754907
[4-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 106785590
4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-yloxyaniline
CID 86698005
[2-ethoxy-4-(piperazin-1-ylmethyl)phenyl]methanamine
CID 84754915
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4-methylpiperidin-4-ol
CID 106785659
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N,N-dimethylpiperidin-4-amine
CID 106785254
[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methanamine
CID 106785322

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine?
The IUPAC name of [4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine (CID 84754923) is [4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine.
What is the SMILES notation for [4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine?
The canonical SMILES for [4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine is CC(C)Oc1cc(CN2CCCCCC2)ccc1CN.
What is the InChIKey of [4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine?
The InChIKey is MLKJNEGAOUQURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-14(2)20-17-11-15(7-8-16(17)12-18)13-19-9-5-3-4-6-10-19/h7-8,11,14H,3-6,9-10,12-13,18H2,1-2H3.
What are the key properties of [4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine?
[4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine has a molecular weight of 276.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine is sourced from PubChem (CID 84754923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).