1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol

C36H44N2O5 — CID 158302470

IUPAC1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol
SMILESCC(=O)c1ccc2cc(NC3CCCCC3O)ccc2c1.CC(=O)c1ccc2cc(O)ccc2c1.N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C18H21NO2.C12H10O2.C6H13NO/c1-12(20)13-6-7-15-11-16(9-8-14(15)10-13)19-17-4-2-3-5-18(17)21;1-8(13)9-2-3-11-7-12(14)5-4-10(11)6-9;7-5-3-1-2-4-6(5)8/h6-11,17-19,21H,2-5H2,1H3;2-7,14H,1H3;5-6,8H,1-4,7H2/t;;5-,6-/m..0/s1
InChIKeyGMQVLLIMRBQPTI-MQMRWXEVSA-N
MW584.76 g/mol
LogP6.75
Rot. Bonds4

About 1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol

1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol (PubChem CID 158302470) has the molecular formula C36H44N2O5 and a molecular weight of 584.76 g/mol. Its IUPAC name is 1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol.

Molecular Properties

Compound Name1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol
PubChem CID158302470
Molecular FormulaC36H44N2O5
Molecular Weight584.76 g/mol
Exact Mass584.33
IUPAC Name1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol
SMILESCC(=O)c1ccc2cc(NC3CCCCC3O)ccc2c1.CC(=O)c1ccc2cc(O)ccc2c1.N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C18H21NO2.C12H10O2.C6H13NO/c1-12(20)13-6-7-15-11-16(9-8-14(15)10-13)19-17-4-2-3-5-18(17)21;1-8(13)9-2-3-11-7-12(14)5-4-10(11)6-9;7-5-3-1-2-4-6(5)8/h6-11,17-19,21H,2-5H2,1H3;2-7,14H,1H3;5-6,8H,1-4,7H2/t;;5-,6-/m..0/s1
InChIKeyGMQVLLIMRBQPTI-MQMRWXEVSA-N
XLogP6.75
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 56.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol with MolForge

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Related Compounds

1-[6-(cyclohexylamino)naphthalen-2-yl]ethanone
CID 121245244
2-[(6-bromonaphthalen-2-yl)amino]cyclopentan-1-ol
CID 81259521
N-[4-[(6-acetylnaphthalen-2-yl)amino]cyclohexyl]acetamide
CID 118980727
ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate
CID 56654570
4-[(2-aminocyclohexyl)amino]benzoic acid
CID 62230691
trans-(1R,2R)-2-(4-methoxyanilino)cyclooctan-1-ol
CID 15891180
2-(3,4-dimethylanilino)cycloheptan-1-ol
CID 60896994
4-acetamido-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 104927556
2-(4-aminoanilino)cyclohexan-1-ol
CID 62358477
(1R)-2-(4-methylanilino)cyclohexan-1-ol
CID 134547011
trans-(1R,2R)-2-(3,4-dimethylanilino)cyclopentan-1-ol
CID 102732999
trans-(1S,2S)-2-(3,4-difluoroanilino)cyclohexan-1-ol
CID 102730932

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol?
The IUPAC name of 1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol (CID 158302470) is 1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol.
What is the SMILES notation for 1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol?
The canonical SMILES for 1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol is CC(=O)c1ccc2cc(NC3CCCCC3O)ccc2c1.CC(=O)c1ccc2cc(O)ccc2c1.N[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol?
The InChIKey is GMQVLLIMRBQPTI-MQMRWXEVSA-N. The full InChI is InChI=1S/C18H21NO2.C12H10O2.C6H13NO/c1-12(20)13-6-7-15-11-16(9-8-14(15)10-13)19-17-4-2-3-5-18(17)21;1-8(13)9-2-3-11-7-12(14)5-4-10(11)6-9;7-5-3-1-2-4-6(5)8/h6-11,17-19,21H,2-5H2,1H3;2-7,14H,1H3;5-6,8H,1-4,7H2/t;;5-,6-/m..0/s1.
What are the key properties of 1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol?
1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol has a molecular weight of 584.76 g/mol, XLogP of 6.75, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-hydroxycyclohexyl)amino]naphthalen-2-yl]ethanone;1-(6-hydroxynaphthalen-2-yl)ethanone;trans-(1S,2S)-2-aminocyclohexan-1-ol is sourced from PubChem (CID 158302470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).