ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine

C14H21N — CID 172565349

IUPACethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine
SMILESC=C(C)/C(N)=C/c1ccccc1C.CC
InChIInChI=1S/C12H15N.C2H6/c1-9(2)12(13)8-11-7-5-4-6-10(11)3;1-2/h4-8H,1,13H2,2-3H3;1-2H3/b12-8-;
InChIKeyCBDPYJONPLFEQL-JCTPKUEWSA-N
MW203.33 g/mol
LogP3.90
Rot. Bonds2

About ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine

ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine (PubChem CID 172565349) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine.

Molecular Properties

Compound Nameethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine
PubChem CID172565349
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Nameethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine
SMILESC=C(C)/C(N)=C/c1ccccc1C.CC
InChIInChI=1S/C12H15N.C2H6/c1-9(2)12(13)8-11-7-5-4-6-10(11)3;1-2/h4-8H,1,13H2,2-3H3;1-2H3/b12-8-;
InChIKeyCBDPYJONPLFEQL-JCTPKUEWSA-N
XLogP3.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzene;ethane;1-methyl-2-(2-methylprop-1-enyl)benzene
CID 144639766
ethyl (Z)-2-amino-3-(2-methylphenyl)prop-2-enoate
CID 12904653
1-ethenyl-2-methylbenzene;2-methylprop-1-ene;hydrobromide
CID 174713948
1-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylbenzene
CID 162730424
ethane;1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine
CID 143026526
1-methyl-2-(2-methylbut-1-enyl)benzene
CID 123992258
2-methylprop-1-ene;1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 144743897
1-[(Z)-3-chloro-2-methylprop-1-enyl]-2-methylbenzene
CID 131387958
buta-1,3-diene;1-ethenyl-2-methylbenzene;2-methylprop-2-enoic acid
CID 175445378
1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane
CID 142037607
1-ethenyl-2-methylbenzene;trimethylazanium
CID 18465530
1-[2,3-dimethyl-4-(2-methylphenyl)buta-1,3-dienyl]-4-methylbenzene
CID 173169574

Frequently Asked Questions

What is the IUPAC name of ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine?
The IUPAC name of ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine (CID 172565349) is ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine.
What is the SMILES notation for ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine?
The canonical SMILES for ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine is C=C(C)/C(N)=C/c1ccccc1C.CC.
What is the InChIKey of ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine?
The InChIKey is CBDPYJONPLFEQL-JCTPKUEWSA-N. The full InChI is InChI=1S/C12H15N.C2H6/c1-9(2)12(13)8-11-7-5-4-6-10(11)3;1-2/h4-8H,1,13H2,2-3H3;1-2H3/b12-8-;.
What are the key properties of ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine?
ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine has a molecular weight of 203.33 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine is sourced from PubChem (CID 172565349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).