(2Z)-2-[(cyclohexylamino)-phenylmethylidene]-3-methylbutanal

C18H25NO — CID 818130

IUPAC(2Z)-2-[(cyclohexylamino)-phenylmethylidene]-3-methylbutanal
SMILESCC(C)/C(C=O)=C(/NC1CCCCC1)c1ccccc1
InChIInChI=1S/C18H25NO/c1-14(2)17(13-20)18(15-9-5-3-6-10-15)19-16-11-7-4-8-12-16/h3,5-6,9-10,13-14,16,19H,4,7-8,11-12H2,1-2H3/b18-17+
InChIKeyFQTWCIMMPOHKGL-ISLYRVAYSA-N
MW271.40 g/mol
LogP4.17
Rot. Bonds5

About (2Z)-2-[(cyclohexylamino)-phenylmethylidene]-3-methylbutanal

(2Z)-2-[(cyclohexylamino)-phenylmethylidene]-3-methylbutanal (PubChem CID 818130) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (2Z)-2-[(cyclohexylamino)-phenylmethylidene]-3-methylbutanal.

Molecular Properties

Compound Name(2Z)-2-[(cyclohexylamino)-phenylmethylidene]-3-methylbutanal
PubChem CID818130
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(2Z)-2-[(cyclohexylamino)-phenylmethylidene]-3-methylbutanal
SMILESCC(C)/C(C=O)=C(/NC1CCCCC1)c1ccccc1
InChIInChI=1S/C18H25NO/c1-14(2)17(13-20)18(15-9-5-3-6-10-15)19-16-11-7-4-8-12-16/h3,5-6,9-10,13-14,16,19H,4,7-8,11-12H2,1-2H3/b18-17+
InChIKeyFQTWCIMMPOHKGL-ISLYRVAYSA-N
XLogP4.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(cyclohexylamino)-phenylmethylidene]-3-methylbutanal?
The IUPAC name of (2Z)-2-[(cyclohexylamino)-phenylmethylidene]-3-methylbutanal (CID 818130) is (2Z)-2-[(cyclohexylamino)-phenylmethylidene]-3-methylbutanal.
What is the SMILES notation for (2Z)-2-[(cyclohexylamino)-phenylmethylidene]-3-methylbutanal?
The canonical SMILES for (2Z)-2-[(cyclohexylamino)-phenylmethylidene]-3-methylbutanal is CC(C)/C(C=O)=C(/NC1CCCCC1)c1ccccc1.
What is the InChIKey of (2Z)-2-[(cyclohexylamino)-phenylmethylidene]-3-methylbutanal?
The InChIKey is FQTWCIMMPOHKGL-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H25NO/c1-14(2)17(13-20)18(15-9-5-3-6-10-15)19-16-11-7-4-8-12-16/h3,5-6,9-10,13-14,16,19H,4,7-8,11-12H2,1-2H3/b18-17+.
What are the key properties of (2Z)-2-[(cyclohexylamino)-phenylmethylidene]-3-methylbutanal?
(2Z)-2-[(cyclohexylamino)-phenylmethylidene]-3-methylbutanal has a molecular weight of 271.40 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(cyclohexylamino)-phenylmethylidene]-3-methylbutanal is sourced from PubChem (CID 818130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).