(2E)-2-[(propan-2-ylamino)methylidene]butanal

C8H15NO — CID 175120959

IUPAC(2E)-2-[(propan-2-ylamino)methylidene]butanal
SMILESCC/C(C=O)=C\NC(C)C
InChIInChI=1S/C8H15NO/c1-4-8(6-10)5-9-7(2)3/h5-7,9H,4H2,1-3H3/b8-5+
InChIKeyCDYULMYGIKVDCJ-VMPITWQZSA-N
MW141.21 g/mol
LogP1.48
Rot. Bonds4

About (2E)-2-[(propan-2-ylamino)methylidene]butanal

(2E)-2-[(propan-2-ylamino)methylidene]butanal (PubChem CID 175120959) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is (2E)-2-[(propan-2-ylamino)methylidene]butanal.

Molecular Properties

Compound Name(2E)-2-[(propan-2-ylamino)methylidene]butanal
PubChem CID175120959
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name(2E)-2-[(propan-2-ylamino)methylidene]butanal
SMILESCC/C(C=O)=C\NC(C)C
InChIInChI=1S/C8H15NO/c1-4-8(6-10)5-9-7(2)3/h5-7,9H,4H2,1-3H3/b8-5+
InChIKeyCDYULMYGIKVDCJ-VMPITWQZSA-N
XLogP1.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.48
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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Related Compounds

(E)-2-ethyl-4-methylpent-2-enal
CID 5463085
3-[(propan-2-ylamino)methylidene]heptan-4-one
CID 71321611
2-(chloromethylidene)butanal
CID 71360775
(2E)-2-ethylpenta-2,4-dienal
CID 88543271
CID 158263470
CID 158263470
ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate
CID 171480672
(E)-2-phenyl-N-propan-2-ylbut-1-en-1-amine
CID 134526752
2,3,5-triethylhexa-2,4-dienedial
CID 54383049
(E)-2-chloro-N-propan-2-ylprop-1-en-1-amine
CID 156695574
2-[(4-propan-2-ylphenyl)methylidene]butanal
CID 79014775
(Z)-2-nitro-N-propan-2-ylprop-1-en-1-amine
CID 55299762
(1E)-2-chloro-4-methyl-N-propan-2-ylpenta-1,4-dien-1-amine
CID 175624735

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(propan-2-ylamino)methylidene]butanal?
The IUPAC name of (2E)-2-[(propan-2-ylamino)methylidene]butanal (CID 175120959) is (2E)-2-[(propan-2-ylamino)methylidene]butanal.
What is the SMILES notation for (2E)-2-[(propan-2-ylamino)methylidene]butanal?
The canonical SMILES for (2E)-2-[(propan-2-ylamino)methylidene]butanal is CC/C(C=O)=C\NC(C)C.
What is the InChIKey of (2E)-2-[(propan-2-ylamino)methylidene]butanal?
The InChIKey is CDYULMYGIKVDCJ-VMPITWQZSA-N. The full InChI is InChI=1S/C8H15NO/c1-4-8(6-10)5-9-7(2)3/h5-7,9H,4H2,1-3H3/b8-5+.
What are the key properties of (2E)-2-[(propan-2-ylamino)methylidene]butanal?
(2E)-2-[(propan-2-ylamino)methylidene]butanal has a molecular weight of 141.21 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(propan-2-ylamino)methylidene]butanal is sourced from PubChem (CID 175120959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).