buta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline

C18H27N — CID 155705116

IUPACbuta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline
SMILESC/C=C\c1ccc(N(CC)CC)cc1C.C=CC=C
InChIInChI=1S/C14H21N.C4H6/c1-5-8-13-9-10-14(11-12(13)4)15(6-2)7-3;1-3-4-2/h5,8-11H,6-7H2,1-4H3;3-4H,1-2H2/b8-5-;
InChIKeyMURZPAUCOMLVLX-HGKIGUAWSA-N
MW257.42 g/mol
LogP5.23
Rot. Bonds5

About buta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline

buta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline (PubChem CID 155705116) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is buta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline.

Molecular Properties

Compound Namebuta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline
PubChem CID155705116
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Namebuta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline
SMILESC/C=C\c1ccc(N(CC)CC)cc1C.C=CC=C
InChIInChI=1S/C14H21N.C4H6/c1-5-8-13-9-10-14(11-12(13)4)15(6-2)7-3;1-3-4-2/h5,8-11H,6-7H2,1-4H3;3-4H,1-2H2/b8-5-;
InChIKeyMURZPAUCOMLVLX-HGKIGUAWSA-N
XLogP5.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze buta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclopentan-1-one
CID 54081484
N,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline
CID 141089866
2,6-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclohexan-1-one
CID 54486920
4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline
CID 91746010
3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile
CID 86294802
4-(dipropylamino)-2-methylbenzaldehyde
CID 14848763
2-(N-ethyl-4-formyl-3-methylanilino)-N,N-dimethylacetamide
CID 62134065
morpholine-4-carbaldehyde;N,N,3-trimethyl-4-[(E)-prop-1-enyl]aniline
CID 143445268
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid
CID 145106644
[4-(diethylamino)-2-methylphenyl]iminoazanium
CID 4185821
N,N-diethyl-2-methylquinolin-6-amine
CID 23464022

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline?
The IUPAC name of buta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline (CID 155705116) is buta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline.
What is the SMILES notation for buta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline?
The canonical SMILES for buta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline is C/C=C\c1ccc(N(CC)CC)cc1C.C=CC=C.
What is the InChIKey of buta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline?
The InChIKey is MURZPAUCOMLVLX-HGKIGUAWSA-N. The full InChI is InChI=1S/C14H21N.C4H6/c1-5-8-13-9-10-14(11-12(13)4)15(6-2)7-3;1-3-4-2/h5,8-11H,6-7H2,1-4H3;3-4H,1-2H2/b8-5-;.
What are the key properties of buta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline?
buta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline has a molecular weight of 257.42 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline is sourced from PubChem (CID 155705116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).