2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine

C16H25ClN2 — CID 106817246

IUPAC2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine
SMILESCc1ccc(C(CN)N2CCCCCCC2)cc1Cl
InChIInChI=1S/C16H25ClN2/c1-13-7-8-14(11-15(13)17)16(12-18)19-9-5-3-2-4-6-10-19/h7-8,11,16H,2-6,9-10,12,18H2,1H3
InChIKeyPNTRAJNSLLIRIJ-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.91
Rot. Bonds3

About 2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine

2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine (PubChem CID 106817246) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine.

Molecular Properties

Compound Name2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine
PubChem CID106817246
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine
SMILESCc1ccc(C(CN)N2CCCCCCC2)cc1Cl
InChIInChI=1S/C16H25ClN2/c1-13-7-8-14(11-15(13)17)16(12-18)19-9-5-3-2-4-6-10-19/h7-8,11,16H,2-6,9-10,12,18H2,1H3
InChIKeyPNTRAJNSLLIRIJ-UHFFFAOYSA-N
XLogP3.91
TPSA29.26 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 ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-methylphenyl)-2-piperidin-1-ylethanamine
CID 106817233
2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine
CID 106817440
2-(3-chloro-4-methylphenyl)-2-(4-ethyl-4-methylpiperidin-1-yl)ethanamine
CID 106817408
(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethanamine
CID 9079311
2-(3-chloro-4-methylphenyl)-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanamine
CID 106817340
2-(3-chloro-4-methylphenyl)-2-(3-ethoxypiperidin-1-yl)ethanamine
CID 106817344
2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine
CID 43105682
2-(azepan-1-yl)-2-(3,5-dichlorophenyl)ethanamine
CID 60788814
2-(3,4-dichlorophenyl)-2-(4-methylazepan-1-yl)ethanamine
CID 55248238
(2R)-2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)ethanamine
CID 9161144
(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethanamine
CID 97182151
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine
CID 106817511

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine?
The IUPAC name of 2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine (CID 106817246) is 2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine.
What is the SMILES notation for 2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine?
The canonical SMILES for 2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine is Cc1ccc(C(CN)N2CCCCCCC2)cc1Cl.
What is the InChIKey of 2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine?
The InChIKey is PNTRAJNSLLIRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-13-7-8-14(11-15(13)17)16(12-18)19-9-5-3-2-4-6-10-19/h7-8,11,16H,2-6,9-10,12,18H2,1H3.
What are the key properties of 2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine?
2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine has a molecular weight of 280.84 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine is sourced from PubChem (CID 106817246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).