benzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine

C25H27NO4 — CID 174575958

IUPACbenzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine
SMILESCNC1(c2ccc3ccccc3c2)CCCCC1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H21N.C8H6O4/c1-18-17(11-5-2-6-12-17)16-10-9-14-7-3-4-8-15(14)13-16;9-7(10)5-2-1-3-6(4-5)8(11)12/h3-4,7-10,13,18H,2,5-6,11-12H2,1H3;1-4H,(H,9,10)(H,11,12)
InChIKeyVWWLOFPUEATGRH-UHFFFAOYSA-N
MW405.49 g/mol
LogP5.30
Rot. Bonds4

About benzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine

benzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine (PubChem CID 174575958) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine
PubChem CID174575958
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Namebenzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine
SMILESCNC1(c2ccc3ccccc3c2)CCCCC1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H21N.C8H6O4/c1-18-17(11-5-2-6-12-17)16-10-9-14-7-3-4-8-15(14)13-16;9-7(10)5-2-1-3-6(4-5)8(11)12/h3-4,7-10,13,18H,2,5-6,11-12H2,1H3;1-4H,(H,9,10)(H,11,12)
InChIKeyVWWLOFPUEATGRH-UHFFFAOYSA-N
XLogP5.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 175967775
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1-naphthalen-2-ylcyclopropane-1-carboxylic acid
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CID 156796665
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CID 144908401
naphthalene-2-carboxylic acid;naphthalen-2-ol
CID 161405760
(1R,2S)-N-methyl-2-naphthalen-2-yl-1-oxothiane-2-carbothioamide
CID 173365830
3-naphthalen-2-yloxybenzoic acid
CID 10587676

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine?
The IUPAC name of benzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine (CID 174575958) is benzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine?
The canonical SMILES for benzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine is CNC1(c2ccc3ccccc3c2)CCCCC1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine?
The InChIKey is VWWLOFPUEATGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N.C8H6O4/c1-18-17(11-5-2-6-12-17)16-10-9-14-7-3-4-8-15(14)13-16;9-7(10)5-2-1-3-6(4-5)8(11)12/h3-4,7-10,13,18H,2,5-6,11-12H2,1H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine?
benzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine has a molecular weight of 405.49 g/mol, XLogP of 5.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine is sourced from PubChem (CID 174575958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).