trans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one

C17H23NO — CID 7065372

IUPACtrans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C(=Cc2ccc(N)cc2)C1=O
InChIInChI=1S/C17H23NO/c1-11(2)15-9-4-12(3)16(17(15)19)10-13-5-7-14(18)8-6-13/h5-8,10-12,15H,4,9,18H2,1-3H3/t12-,15+/m1/s1
InChIKeyGTUBLXPYISHKLW-DOMZBBRYSA-N
MW257.38 g/mol
LogP3.92
Rot. Bonds2

About trans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one

trans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one (PubChem CID 7065372) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is trans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
PubChem CID7065372
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Nametrans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C(=Cc2ccc(N)cc2)C1=O
InChIInChI=1S/C17H23NO/c1-11(2)15-9-4-12(3)16(17(15)19)10-13-5-7-14(18)8-6-13/h5-8,10-12,15H,4,9,18H2,1-3H3/t12-,15+/m1/s1
InChIKeyGTUBLXPYISHKLW-DOMZBBRYSA-N
XLogP3.92
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trans-(3S,6R)-2-[(4-hydroxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 8831264
cis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 7065373
(6R)-3-methyl-2-[(4-phenylphenyl)methylidene]-6-propan-2-ylcyclohexan-1-one
CID 67524387
(2Z)-3-methyl-2-[(4-phenylphenyl)methylidene]-6-propan-2-ylcyclohexan-1-one
CID 6393932
4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid
CID 8831304
cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 7064759
4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate
CID 8831358
2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 72637375
(2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 12627275
2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile
CID 8831356
[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate
CID 59034791
2-[(4-aminophenyl)methylidene]-4-methylcyclohexan-1-one
CID 150516448

Frequently Asked Questions

What is the IUPAC name of trans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of trans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one (CID 7065372) is trans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for trans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for trans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one is CC(C)[C@@H]1CC[C@@H](C)C(=Cc2ccc(N)cc2)C1=O.
What is the InChIKey of trans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The InChIKey is GTUBLXPYISHKLW-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H23NO/c1-11(2)15-9-4-12(3)16(17(15)19)10-13-5-7-14(18)8-6-13/h5-8,10-12,15H,4,9,18H2,1-3H3/t12-,15+/m1/s1.
What are the key properties of trans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one?
trans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one has a molecular weight of 257.38 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 7065372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).