2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid

C16H23ClN2O4 — CID 45075213

IUPAC2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid
SMILESNCC(c1ccccc1Cl)N1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C14H21ClN2.C2H2O4/c15-13-8-4-3-7-12(13)14(11-16)17-9-5-1-2-6-10-17;3-1(4)2(5)6/h3-4,7-8,14H,1-2,5-6,9-11,16H2;(H,3,4)(H,5,6)
InChIKeyQOZOJRDHKFDHGK-UHFFFAOYSA-N
MW342.82 g/mol
LogP2.37
Rot. Bonds3

About 2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid

2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid (PubChem CID 45075213) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid
PubChem CID45075213
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid
SMILESNCC(c1ccccc1Cl)N1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C14H21ClN2.C2H2O4/c15-13-8-4-3-7-12(13)14(11-16)17-9-5-1-2-6-10-17;3-1(4)2(5)6/h3-4,7-8,14H,1-2,5-6,9-11,16H2;(H,3,4)(H,5,6)
InChIKeyQOZOJRDHKFDHGK-UHFFFAOYSA-N
XLogP2.37
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527224
2-(4-chlorophenyl)-2-pyrrolidin-1-ylethanamine;oxalic acid
CID 45075211
2-(azepan-1-yl)-2-(2-ethylphenyl)ethanamine
CID 62392801
N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide;hydrochloride
CID 52984684
2-(azepan-1-yl)-2-naphthalen-1-ylethanamine
CID 43180381
2-(4-tert-butylpiperazin-1-yl)-2-(2-chlorophenyl)ethanamine
CID 61429571
2-(2-nitrophenyl)-2-piperidin-1-ylethanamine
CID 82041897
(2S)-2-piperidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 30116375
3-(2-chlorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64526362
N-[(2R)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-4-fluorobenzamide
CID 35043367
(2R)-2-(2-ethoxyphenyl)-2-piperidin-1-ylethanamine
CID 93489676
N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]furan-2-carboxamide
CID 17013059

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid?
The IUPAC name of 2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid (CID 45075213) is 2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid.
What is the SMILES notation for 2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid?
The canonical SMILES for 2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid is NCC(c1ccccc1Cl)N1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of 2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid?
The InChIKey is QOZOJRDHKFDHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2.C2H2O4/c15-13-8-4-3-7-12(13)14(11-16)17-9-5-1-2-6-10-17;3-1(4)2(5)6/h3-4,7-8,14H,1-2,5-6,9-11,16H2;(H,3,4)(H,5,6).
What are the key properties of 2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid?
2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid has a molecular weight of 342.82 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid is sourced from PubChem (CID 45075213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).