1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine

C16H25ClN2 — CID 114851889

IUPAC1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1N1CCCC(C)(C)CC1
InChIInChI=1S/C16H25ClN2/c1-16(2)7-4-9-19(10-8-16)15-6-5-14(17)11-13(15)12-18-3/h5-6,11,18H,4,7-10,12H2,1-3H3
InChIKeyFEILEIPQQFPBPU-UHFFFAOYSA-N
MW280.84 g/mol
LogP4.08
Rot. Bonds3

About 1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine

1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine (PubChem CID 114851889) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine
PubChem CID114851889
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1N1CCCC(C)(C)CC1
InChIInChI=1S/C16H25ClN2/c1-16(2)7-4-9-19(10-8-16)15-6-5-14(17)11-13(15)12-18-3/h5-6,11,18H,4,7-10,12H2,1-3H3
InChIKeyFEILEIPQQFPBPU-UHFFFAOYSA-N
XLogP4.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 114851900
1-[5-chloro-2-(4-ethylazepan-1-yl)phenyl]-N-methylmethanamine
CID 114851678
1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane
CID 107084125
1-[5-chloro-2-(3-ethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine
CID 114853468
N-[[5-chloro-2-(4,4-diethylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114851025
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chlorophenyl]-N-methylmethanamine
CID 102727327
N-[1-[4-chloro-2-(methylaminomethyl)phenyl]piperidin-4-yl]acetamide
CID 114853385
N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine
CID 114847751
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 114847574
1-[2-(4,4-diethylpiperidin-1-yl)-5-fluorophenyl]-N-methylmethanamine
CID 63158482
1-[5-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]-N-methylmethanamine
CID 114852856
5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 62930587

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine (CID 114851889) is 1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine is CNCc1cc(Cl)ccc1N1CCCC(C)(C)CC1.
What is the InChIKey of 1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine?
The InChIKey is FEILEIPQQFPBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-16(2)7-4-9-19(10-8-16)15-6-5-14(17)11-13(15)12-18-3/h5-6,11,18H,4,7-10,12H2,1-3H3.
What are the key properties of 1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine?
1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine has a molecular weight of 280.84 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 114851889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).