4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid

C19H27NO2 — CID 122032364

IUPAC4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCC1(CNC2CCC(C(=O)O)CC2)CCCc2ccccc21
InChIInChI=1S/C19H27NO2/c1-19(12-4-6-14-5-2-3-7-17(14)19)13-20-16-10-8-15(9-11-16)18(21)22/h2-3,5,7,15-16,20H,4,6,8-13H2,1H3,(H,21,22)
InChIKeyPEQPYYPFIGPIHF-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.51
Rot. Bonds4

About 4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid

4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 122032364) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID122032364
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCC1(CNC2CCC(C(=O)O)CC2)CCCc2ccccc21
InChIInChI=1S/C19H27NO2/c1-19(12-4-6-14-5-2-3-7-17(14)19)13-20-16-10-8-15(9-11-16)18(21)22/h2-3,5,7,15-16,20H,4,6,8-13H2,1H3,(H,21,22)
InChIKeyPEQPYYPFIGPIHF-UHFFFAOYSA-N
XLogP3.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,3S)-1-amino-3-hydroxy-2,2-dimethyl-N-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]cyclobutane-1-carboxamide
CID 166355058
2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid
CID 122066718
1-[(1S)-1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl]piperidine-4-carboxylic acid
CID 124698143
1-[4-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]piperidin-1-yl]ethanone
CID 111110346
4-[(1-methylcyclohexyl)methylamino]cyclohexane-1-carboxylic acid
CID 112753652
(3R)-3-(hydroxymethyl)-N-[[(1R)-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]piperidine-1-carboxamide
CID 97334309
4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030435
[(1R)-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methanamine
CID 94565802
4-[[1-(4-bromophenyl)cyclobutyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030564
4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)cyclohexane-1-carboxylic acid
CID 65054525
4-[[1-(3-bromophenyl)cyclobutyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030570
(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 94419963

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid (CID 122032364) is 4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid is CC1(CNC2CCC(C(=O)O)CC2)CCCc2ccccc21.
What is the InChIKey of 4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PEQPYYPFIGPIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-19(12-4-6-14-5-2-3-7-17(14)19)13-20-16-10-8-15(9-11-16)18(21)22/h2-3,5,7,15-16,20H,4,6,8-13H2,1H3,(H,21,22).
What are the key properties of 4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid?
4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 301.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122032364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).