N-ethyl-1-[5-[4-(4-fluorobut-1-ynyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrol-3-yl]propan-2-amine

C20H29FN2 — CID 134591565

IUPACN-ethyl-1-[5-[4-(4-fluorobut-1-ynyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrol-3-yl]propan-2-amine
SMILESCCNC(C)CC1CN=C(C2(C)C=CC(C#CCCF)=CC2)C1
InChIInChI=1S/C20H29FN2/c1-4-22-16(2)13-18-14-19(23-15-18)20(3)10-8-17(9-11-20)7-5-6-12-21/h8-10,16,18,22H,4,6,11-15H2,1-3H3
InChIKeyPOYUEKVFSHBKOM-UHFFFAOYSA-N
MW316.46 g/mol
LogP4.09
Rot. Bonds6

About N-ethyl-1-[5-[4-(4-fluorobut-1-ynyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrol-3-yl]propan-2-amine

N-ethyl-1-[5-[4-(4-fluorobut-1-ynyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrol-3-yl]propan-2-amine (PubChem CID 134591565) has the molecular formula C20H29FN2 and a molecular weight of 316.46 g/mol. Its IUPAC name is N-ethyl-1-[5-[4-(4-fluorobut-1-ynyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrol-3-yl]propan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-[5-[4-(4-fluorobut-1-ynyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrol-3-yl]propan-2-amine
PubChem CID134591565
Molecular FormulaC20H29FN2
Molecular Weight316.46 g/mol
Exact Mass316.23
IUPAC NameN-ethyl-1-[5-[4-(4-fluorobut-1-ynyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrol-3-yl]propan-2-amine
SMILESCCNC(C)CC1CN=C(C2(C)C=CC(C#CCCF)=CC2)C1
InChIInChI=1S/C20H29FN2/c1-4-22-16(2)13-18-14-19(23-15-18)20(3)10-8-17(9-11-20)7-5-6-12-21/h8-10,16,18,22H,4,6,11-15H2,1-3H3
InChIKeyPOYUEKVFSHBKOM-UHFFFAOYSA-N
XLogP4.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[5-[4-(4-fluorobut-1-ynyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrol-3-yl]propan-2-amine?
The IUPAC name of N-ethyl-1-[5-[4-(4-fluorobut-1-ynyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrol-3-yl]propan-2-amine (CID 134591565) is N-ethyl-1-[5-[4-(4-fluorobut-1-ynyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrol-3-yl]propan-2-amine.
What is the SMILES notation for N-ethyl-1-[5-[4-(4-fluorobut-1-ynyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrol-3-yl]propan-2-amine?
The canonical SMILES for N-ethyl-1-[5-[4-(4-fluorobut-1-ynyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrol-3-yl]propan-2-amine is CCNC(C)CC1CN=C(C2(C)C=CC(C#CCCF)=CC2)C1.
What is the InChIKey of N-ethyl-1-[5-[4-(4-fluorobut-1-ynyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrol-3-yl]propan-2-amine?
The InChIKey is POYUEKVFSHBKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2/c1-4-22-16(2)13-18-14-19(23-15-18)20(3)10-8-17(9-11-20)7-5-6-12-21/h8-10,16,18,22H,4,6,11-15H2,1-3H3.
What are the key properties of N-ethyl-1-[5-[4-(4-fluorobut-1-ynyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrol-3-yl]propan-2-amine?
N-ethyl-1-[5-[4-(4-fluorobut-1-ynyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrol-3-yl]propan-2-amine has a molecular weight of 316.46 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[5-[4-(4-fluorobut-1-ynyl)-1-methylcyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrol-3-yl]propan-2-amine is sourced from PubChem (CID 134591565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).