heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal

C19H33NO — CID 142518237

IUPACheptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal
SMILESC/C(C=O)=C\c1ccccc1.CCCCCCC.CNC
InChIInChI=1S/C10H10O.C7H16.C2H7N/c1-9(8-11)7-10-5-3-2-4-6-10;1-3-5-7-6-4-2;1-3-2/h2-8H,1H3;3-7H2,1-2H3;3H,1-2H3/b9-7+;;
InChIKeyZPBXYFOGKAESRL-OJYIHNBOSA-N
MW291.48 g/mol
LogP5.10
Rot. Bonds6

About heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal

heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal (PubChem CID 142518237) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal.

Molecular Properties

Compound Nameheptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal
PubChem CID142518237
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Nameheptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal
SMILESC/C(C=O)=C\c1ccccc1.CCCCCCC.CNC
InChIInChI=1S/C10H10O.C7H16.C2H7N/c1-9(8-11)7-10-5-3-2-4-6-10;1-3-5-7-6-4-2;1-3-2/h2-8H,1H3;3-7H2,1-2H3;3H,1-2H3/b9-7+;;
InChIKeyZPBXYFOGKAESRL-OJYIHNBOSA-N
XLogP5.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal?
The IUPAC name of heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal (CID 142518237) is heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal.
What is the SMILES notation for heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal?
The canonical SMILES for heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal is C/C(C=O)=C\c1ccccc1.CCCCCCC.CNC.
What is the InChIKey of heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal?
The InChIKey is ZPBXYFOGKAESRL-OJYIHNBOSA-N. The full InChI is InChI=1S/C10H10O.C7H16.C2H7N/c1-9(8-11)7-10-5-3-2-4-6-10;1-3-5-7-6-4-2;1-3-2/h2-8H,1H3;3-7H2,1-2H3;3H,1-2H3/b9-7+;;.
What are the key properties of heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal?
heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal has a molecular weight of 291.48 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal is sourced from PubChem (CID 142518237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).