ethane;N-methyl-2-[(E)-1-(propan-2-ylamino)prop-1-enyl]cyclohexa-1,3-dien-1-amine

C15H28N2 — CID 170615049

IUPACethane;N-methyl-2-[(E)-1-(propan-2-ylamino)prop-1-enyl]cyclohexa-1,3-dien-1-amine
SMILESC/C=C(/NC(C)C)C1=C(NC)CCC=C1.CC
InChIInChI=1S/C13H22N2.C2H6/c1-5-12(15-10(2)3)11-8-6-7-9-13(11)14-4;1-2/h5-6,8,10,14-15H,7,9H2,1-4H3;1-2H3/b12-5+;
InChIKeyFGKWWEAAZDCUAG-NKPNRJPBSA-N
MW236.40 g/mol
LogP3.74
Rot. Bonds4

About ethane;N-methyl-2-[(E)-1-(propan-2-ylamino)prop-1-enyl]cyclohexa-1,3-dien-1-amine

ethane;N-methyl-2-[(E)-1-(propan-2-ylamino)prop-1-enyl]cyclohexa-1,3-dien-1-amine (PubChem CID 170615049) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is ethane;N-methyl-2-[(E)-1-(propan-2-ylamino)prop-1-enyl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Nameethane;N-methyl-2-[(E)-1-(propan-2-ylamino)prop-1-enyl]cyclohexa-1,3-dien-1-amine
PubChem CID170615049
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Nameethane;N-methyl-2-[(E)-1-(propan-2-ylamino)prop-1-enyl]cyclohexa-1,3-dien-1-amine
SMILESC/C=C(/NC(C)C)C1=C(NC)CCC=C1.CC
InChIInChI=1S/C13H22N2.C2H6/c1-5-12(15-10(2)3)11-8-6-7-9-13(11)14-4;1-2/h5-6,8,10,14-15H,7,9H2,1-4H3;1-2H3/b12-5+;
InChIKeyFGKWWEAAZDCUAG-NKPNRJPBSA-N
XLogP3.74
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-2-[(E)-1-(propan-2-ylamino)prop-1-enyl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of ethane;N-methyl-2-[(E)-1-(propan-2-ylamino)prop-1-enyl]cyclohexa-1,3-dien-1-amine (CID 170615049) is ethane;N-methyl-2-[(E)-1-(propan-2-ylamino)prop-1-enyl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for ethane;N-methyl-2-[(E)-1-(propan-2-ylamino)prop-1-enyl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for ethane;N-methyl-2-[(E)-1-(propan-2-ylamino)prop-1-enyl]cyclohexa-1,3-dien-1-amine is C/C=C(/NC(C)C)C1=C(NC)CCC=C1.CC.
What is the InChIKey of ethane;N-methyl-2-[(E)-1-(propan-2-ylamino)prop-1-enyl]cyclohexa-1,3-dien-1-amine?
The InChIKey is FGKWWEAAZDCUAG-NKPNRJPBSA-N. The full InChI is InChI=1S/C13H22N2.C2H6/c1-5-12(15-10(2)3)11-8-6-7-9-13(11)14-4;1-2/h5-6,8,10,14-15H,7,9H2,1-4H3;1-2H3/b12-5+;.
What are the key properties of ethane;N-methyl-2-[(E)-1-(propan-2-ylamino)prop-1-enyl]cyclohexa-1,3-dien-1-amine?
ethane;N-methyl-2-[(E)-1-(propan-2-ylamino)prop-1-enyl]cyclohexa-1,3-dien-1-amine has a molecular weight of 236.40 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-2-[(E)-1-(propan-2-ylamino)prop-1-enyl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 170615049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).