N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine

C17H27ClN2 — CID 63566563

IUPACN-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1c(Cl)cccc1N1CCCCCC1
InChIInChI=1S/C17H27ClN2/c1-14(2)12-19-13-15-16(18)8-7-9-17(15)20-10-5-3-4-6-11-20/h7-9,14,19H,3-6,10-13H2,1-2H3
InChIKeyLTTYXKXYTPCBAF-UHFFFAOYSA-N
MW294.87 g/mol
LogP4.47
Rot. Bonds5

About N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine

N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63566563) has the molecular formula C17H27ClN2 and a molecular weight of 294.87 g/mol. Its IUPAC name is N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine
PubChem CID63566563
Molecular FormulaC17H27ClN2
Molecular Weight294.87 g/mol
Exact Mass294.19
IUPAC NameN-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1c(Cl)cccc1N1CCCCCC1
InChIInChI=1S/C17H27ClN2/c1-14(2)12-19-13-15-16(18)8-7-9-17(15)20-10-5-3-4-6-11-20/h7-9,14,19H,3-6,10-13H2,1-2H3
InChIKeyLTTYXKXYTPCBAF-UHFFFAOYSA-N
XLogP4.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63070135
2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073263
1-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]-1,4-diazepan-5-one
CID 63070934
N-[[2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]methyl]-2-methylpropan-1-amine
CID 104959435
N-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 103535818
[2-(azocan-1-yl)-6-chlorophenyl]methanamine
CID 28965332
1-(2-chloro-6-pyrrolidin-1-ylphenyl)propan-2-amine
CID 63787072
N-[[2-chloro-6-(4-methylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 43280259
N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]cyclopropanamine
CID 43280283
1-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 43585488
N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135
1-[2-chloro-6-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-methylmethanamine
CID 43281338

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine (CID 63566563) is N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1c(Cl)cccc1N1CCCCCC1.
What is the InChIKey of N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is LTTYXKXYTPCBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2/c1-14(2)12-19-13-15-16(18)8-7-9-17(15)20-10-5-3-4-6-11-20/h7-9,14,19H,3-6,10-13H2,1-2H3.
What are the key properties of N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine?
N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 294.87 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63566563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).