2-(2-methylpropylamino)prop-2-enal

C7H13NO — CID 87965077

IUPAC2-(2-methylpropylamino)prop-2-enal
SMILESC=C(C=O)NCC(C)C
InChIInChI=1S/C7H13NO/c1-6(2)4-8-7(3)5-9/h5-6,8H,3-4H2,1-2H3
InChIKeyWCMMSNQKOKJZDZ-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.94
Rot. Bonds4

About 2-(2-methylpropylamino)prop-2-enal

2-(2-methylpropylamino)prop-2-enal (PubChem CID 87965077) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-(2-methylpropylamino)prop-2-enal.

Molecular Properties

Compound Name2-(2-methylpropylamino)prop-2-enal
PubChem CID87965077
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2-(2-methylpropylamino)prop-2-enal
SMILESC=C(C=O)NCC(C)C
InChIInChI=1S/C7H13NO/c1-6(2)4-8-7(3)5-9/h5-6,8H,3-4H2,1-2H3
InChIKeyWCMMSNQKOKJZDZ-UHFFFAOYSA-N
XLogP0.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.94
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

N-buta-1,3-dien-2-yl-2-methylpropan-1-amine
CID 139321589
(3Z)-N-(2-methylpropyl)hexa-1,3-dien-2-amine
CID 145102925
formic acid;N-(2-methylpropyl)prop-2-enamide
CID 174936612
1-(2-methylpropyl)-3-(2-oxoethyl)urea
CID 117235660
2-(ethylaminomethyl)-N-(2-methylpropyl)prop-2-enamide
CID 87120192
(3E,8Z,10E)-N-(2-methylpropyl)dodeca-1,3,8,10-tetraen-2-amine
CID 89203985
1-(1-aminoethenyl)-3-(2-methylpropyl)urea
CID 18721993
5-methyl-N-(2-methylpropyl)hex-1-en-2-amine
CID 153336288
1-hydroxy-1-methyl-3-(2-methylpropyl)urea
CID 55286879
6-methyl-N-(2-methylpropyl)-5-oxohept-6-enamide
CID 163614601
ethane;N-(2-methylpropyl)acetamide
CID 142232237
hydron;1-(2-methylpropyl)-3-prop-2-enylurea
CID 174433469

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylamino)prop-2-enal?
The IUPAC name of 2-(2-methylpropylamino)prop-2-enal (CID 87965077) is 2-(2-methylpropylamino)prop-2-enal.
What is the SMILES notation for 2-(2-methylpropylamino)prop-2-enal?
The canonical SMILES for 2-(2-methylpropylamino)prop-2-enal is C=C(C=O)NCC(C)C.
What is the InChIKey of 2-(2-methylpropylamino)prop-2-enal?
The InChIKey is WCMMSNQKOKJZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-6(2)4-8-7(3)5-9/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 2-(2-methylpropylamino)prop-2-enal?
2-(2-methylpropylamino)prop-2-enal has a molecular weight of 127.19 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylamino)prop-2-enal is sourced from PubChem (CID 87965077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).