(1S)-N-methyl-3-[(1R,2R)-1-naphthalen-1-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexan-1-amine

C27H31NO — CID 143950948

IUPAC(1S)-N-methyl-3-[(1R,2R)-1-naphthalen-1-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexan-1-amine
SMILESCN[C@H]1CCCC([C@H]2CCc3ccccc3[C@@H]2Oc2cccc3ccccc23)C1
InChIInChI=1S/C27H31NO/c1-28-22-12-6-11-21(18-22)25-17-16-20-9-3-5-14-24(20)27(25)29-26-15-7-10-19-8-2-4-13-23(19)26/h2-5,7-10,13-15,21-22,25,27-28H,6,11-12,16-18H2,1H3/t21?,22-,25+,27-/m0/s1
InChIKeyAQYWAFKDLBBPFA-XKNRROPWSA-N
MW385.55 g/mol
LogP6.30
Rot. Bonds4

About (1S)-N-methyl-3-[(1R,2R)-1-naphthalen-1-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexan-1-amine

(1S)-N-methyl-3-[(1R,2R)-1-naphthalen-1-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexan-1-amine (PubChem CID 143950948) has the molecular formula C27H31NO and a molecular weight of 385.55 g/mol. Its IUPAC name is (1S)-N-methyl-3-[(1R,2R)-1-naphthalen-1-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name(1S)-N-methyl-3-[(1R,2R)-1-naphthalen-1-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexan-1-amine
PubChem CID143950948
Molecular FormulaC27H31NO
Molecular Weight385.55 g/mol
Exact Mass385.24
IUPAC Name(1S)-N-methyl-3-[(1R,2R)-1-naphthalen-1-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexan-1-amine
SMILESCN[C@H]1CCCC([C@H]2CCc3ccccc3[C@@H]2Oc2cccc3ccccc23)C1
InChIInChI=1S/C27H31NO/c1-28-22-12-6-11-21(18-22)25-17-16-20-9-3-5-14-24(20)27(25)29-26-15-7-10-19-8-2-4-13-23(19)26/h2-5,7-10,13-15,21-22,25,27-28H,6,11-12,16-18H2,1H3/t21?,22-,25+,27-/m0/s1
InChIKeyAQYWAFKDLBBPFA-XKNRROPWSA-N
XLogP6.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-methyl-3-[(1R,2R)-1-naphthalen-1-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexan-1-amine?
The IUPAC name of (1S)-N-methyl-3-[(1R,2R)-1-naphthalen-1-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexan-1-amine (CID 143950948) is (1S)-N-methyl-3-[(1R,2R)-1-naphthalen-1-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexan-1-amine.
What is the SMILES notation for (1S)-N-methyl-3-[(1R,2R)-1-naphthalen-1-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexan-1-amine?
The canonical SMILES for (1S)-N-methyl-3-[(1R,2R)-1-naphthalen-1-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexan-1-amine is CN[C@H]1CCCC([C@H]2CCc3ccccc3[C@@H]2Oc2cccc3ccccc23)C1.
What is the InChIKey of (1S)-N-methyl-3-[(1R,2R)-1-naphthalen-1-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexan-1-amine?
The InChIKey is AQYWAFKDLBBPFA-XKNRROPWSA-N. The full InChI is InChI=1S/C27H31NO/c1-28-22-12-6-11-21(18-22)25-17-16-20-9-3-5-14-24(20)27(25)29-26-15-7-10-19-8-2-4-13-23(19)26/h2-5,7-10,13-15,21-22,25,27-28H,6,11-12,16-18H2,1H3/t21?,22-,25+,27-/m0/s1.
What are the key properties of (1S)-N-methyl-3-[(1R,2R)-1-naphthalen-1-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexan-1-amine?
(1S)-N-methyl-3-[(1R,2R)-1-naphthalen-1-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexan-1-amine has a molecular weight of 385.55 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-methyl-3-[(1R,2R)-1-naphthalen-1-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexan-1-amine is sourced from PubChem (CID 143950948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).