(1E)-N,N-dimethyl-1-(2-methylidene-1H-pyrrol-3-ylidene)hept-5-en-1-amine

C14H22N2 — CID 134322042

IUPAC(1E)-N,N-dimethyl-1-(2-methylidene-1H-pyrrol-3-ylidene)hept-5-en-1-amine
SMILESC=c1[nH]cc/c1=C(/CCCC=CC)N(C)C
InChIInChI=1S/C14H22N2/c1-5-6-7-8-9-14(16(3)4)13-10-11-15-12(13)2/h5-6,10-11,15H,2,7-9H2,1,3-4H3/b6-5?,14-13+
InChIKeyKYMHLWPMPHMDFJ-QOVKMTANSA-N
MW218.34 g/mol
LogP1.84
Rot. Bonds5

About (1E)-N,N-dimethyl-1-(2-methylidene-1H-pyrrol-3-ylidene)hept-5-en-1-amine

(1E)-N,N-dimethyl-1-(2-methylidene-1H-pyrrol-3-ylidene)hept-5-en-1-amine (PubChem CID 134322042) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is (1E)-N,N-dimethyl-1-(2-methylidene-1H-pyrrol-3-ylidene)hept-5-en-1-amine.

Molecular Properties

Compound Name(1E)-N,N-dimethyl-1-(2-methylidene-1H-pyrrol-3-ylidene)hept-5-en-1-amine
PubChem CID134322042
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name(1E)-N,N-dimethyl-1-(2-methylidene-1H-pyrrol-3-ylidene)hept-5-en-1-amine
SMILESC=c1[nH]cc/c1=C(/CCCC=CC)N(C)C
InChIInChI=1S/C14H22N2/c1-5-6-7-8-9-14(16(3)4)13-10-11-15-12(13)2/h5-6,10-11,15H,2,7-9H2,1,3-4H3/b6-5?,14-13+
InChIKeyKYMHLWPMPHMDFJ-QOVKMTANSA-N
XLogP1.84
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-N,N-dimethyl-1-(2-methylidene-1H-pyrrol-3-ylidene)hept-5-en-1-amine?
The IUPAC name of (1E)-N,N-dimethyl-1-(2-methylidene-1H-pyrrol-3-ylidene)hept-5-en-1-amine (CID 134322042) is (1E)-N,N-dimethyl-1-(2-methylidene-1H-pyrrol-3-ylidene)hept-5-en-1-amine.
What is the SMILES notation for (1E)-N,N-dimethyl-1-(2-methylidene-1H-pyrrol-3-ylidene)hept-5-en-1-amine?
The canonical SMILES for (1E)-N,N-dimethyl-1-(2-methylidene-1H-pyrrol-3-ylidene)hept-5-en-1-amine is C=c1[nH]cc/c1=C(/CCCC=CC)N(C)C.
What is the InChIKey of (1E)-N,N-dimethyl-1-(2-methylidene-1H-pyrrol-3-ylidene)hept-5-en-1-amine?
The InChIKey is KYMHLWPMPHMDFJ-QOVKMTANSA-N. The full InChI is InChI=1S/C14H22N2/c1-5-6-7-8-9-14(16(3)4)13-10-11-15-12(13)2/h5-6,10-11,15H,2,7-9H2,1,3-4H3/b6-5?,14-13+.
What are the key properties of (1E)-N,N-dimethyl-1-(2-methylidene-1H-pyrrol-3-ylidene)hept-5-en-1-amine?
(1E)-N,N-dimethyl-1-(2-methylidene-1H-pyrrol-3-ylidene)hept-5-en-1-amine has a molecular weight of 218.34 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N,N-dimethyl-1-(2-methylidene-1H-pyrrol-3-ylidene)hept-5-en-1-amine is sourced from PubChem (CID 134322042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).