4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride

C16H24ClNO2 — CID 17158513

IUPAC4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CNC2CCCCCCC2)cc1
InChIInChI=1S/C16H23NO2.ClH/c18-16(19)14-10-8-13(9-11-14)12-17-15-6-4-2-1-3-5-7-15;/h8-11,15,17H,1-7,12H2,(H,18,19);1H
InChIKeyZRKZDSPAFWDLRB-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.01
Rot. Bonds4

About 4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride

4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride (PubChem CID 17158513) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
PubChem CID17158513
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CNC2CCCCCCC2)cc1
InChIInChI=1S/C16H23NO2.ClH/c18-16(19)14-10-8-13(9-11-14)12-17-15-6-4-2-1-3-5-7-15;/h8-11,15,17H,1-7,12H2,(H,18,19);1H
InChIKeyZRKZDSPAFWDLRB-UHFFFAOYSA-N
XLogP4.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 22501789
4-[(oxan-4-ylamino)methyl]benzoic acid
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CID 122494547
4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760
4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid
CID 122124229
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
benzene;N-benzylcyclohexanamine
CID 142622843
4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid
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N-[(4-bromophenyl)methyl]cycloheptanamine;hydrochloride
CID 17294485
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
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CID 107452338

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride (CID 17158513) is 4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(CNC2CCCCCCC2)cc1.
What is the InChIKey of 4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride?
The InChIKey is ZRKZDSPAFWDLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.ClH/c18-16(19)14-10-8-13(9-11-14)12-17-15-6-4-2-1-3-5-7-15;/h8-11,15,17H,1-7,12H2,(H,18,19);1H.
What are the key properties of 4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride?
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride has a molecular weight of 297.83 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 17158513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).