N-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine

C14H18N2 — CID 146358316

IUPACN-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine
SMILESC=CNCC1C=CC(C2=C(C)N=CC2)=CC1
InChIInChI=1S/C14H18N2/c1-3-15-10-12-4-6-13(7-5-12)14-8-9-16-11(14)2/h3-4,6-7,9,12,15H,1,5,8,10H2,2H3
InChIKeyLHKZNHHSWAKLEO-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.97
Rot. Bonds4

About N-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine

N-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine (PubChem CID 146358316) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is N-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine.

Molecular Properties

Compound NameN-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine
PubChem CID146358316
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC NameN-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine
SMILESC=CNCC1C=CC(C2=C(C)N=CC2)=CC1
InChIInChI=1S/C14H18N2/c1-3-15-10-12-4-6-13(7-5-12)14-8-9-16-11(14)2/h3-4,6-7,9,12,15H,1,5,8,10H2,2H3
InChIKeyLHKZNHHSWAKLEO-UHFFFAOYSA-N
XLogP2.97
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine?
The IUPAC name of N-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine (CID 146358316) is N-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine.
What is the SMILES notation for N-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine?
The canonical SMILES for N-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine is C=CNCC1C=CC(C2=C(C)N=CC2)=CC1.
What is the InChIKey of N-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine?
The InChIKey is LHKZNHHSWAKLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-3-15-10-12-4-6-13(7-5-12)14-8-9-16-11(14)2/h3-4,6-7,9,12,15H,1,5,8,10H2,2H3.
What are the key properties of N-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine?
N-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine has a molecular weight of 214.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine is sourced from PubChem (CID 146358316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).