4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid

C18H27NO3 — CID 120509937

IUPAC4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESCCCCOc1ccccc1CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H27NO3/c1-2-3-12-22-17-7-5-4-6-15(17)13-19-16-10-8-14(9-11-16)18(20)21/h4-7,14,16,19H,2-3,8-13H2,1H3,(H,20,21)
InChIKeySBYFAPGRQWYFQH-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.60
Rot. Bonds8

About 4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid

4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509937) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509937
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESCCCCOc1ccccc1CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H27NO3/c1-2-3-12-22-17-7-5-4-6-15(17)13-19-16-10-8-14(9-11-16)18(20)21/h4-7,14,16,19H,2-3,8-13H2,1H3,(H,20,21)
InChIKeySBYFAPGRQWYFQH-UHFFFAOYSA-N
XLogP3.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809553
4-[(2-cyclobutyloxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122031371
4-[(2-cyclopentyloxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509881
4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 65054526
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049
N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 54937034
N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]cyclopropanamine
CID 43277400
4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509709
4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509713
4-[(4-methoxynaphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509661
N-[[2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]cyclopropanamine
CID 62443971
4-[[2-(2-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60809174

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid (CID 120509937) is 4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid is CCCCOc1ccccc1CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is SBYFAPGRQWYFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-2-3-12-22-17-7-5-4-6-15(17)13-19-16-10-8-14(9-11-16)18(20)21/h4-7,14,16,19H,2-3,8-13H2,1H3,(H,20,21).
What are the key properties of 4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).