N-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine

C16H28FNO — CID 142159520

IUPACN-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine
SMILESC=C/C=C(\C=C/CF)OC(C)CCN(CC)CCC
InChIInChI=1S/C16H28FNO/c1-5-9-16(10-8-12-17)19-15(4)11-14-18(7-3)13-6-2/h5,8-10,15H,1,6-7,11-14H2,2-4H3/b10-8-,16-9+
InChIKeyKAAJUXYYQMKVFW-PWDATKAESA-N
MW269.40 g/mol
LogP4.11
Rot. Bonds11

About N-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine

N-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine (PubChem CID 142159520) has the molecular formula C16H28FNO and a molecular weight of 269.40 g/mol. Its IUPAC name is N-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine
PubChem CID142159520
Molecular FormulaC16H28FNO
Molecular Weight269.40 g/mol
Exact Mass269.22
IUPAC NameN-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine
SMILESC=C/C=C(\C=C/CF)OC(C)CCN(CC)CCC
InChIInChI=1S/C16H28FNO/c1-5-9-16(10-8-12-17)19-15(4)11-14-18(7-3)13-6-2/h5,8-10,15H,1,6-7,11-14H2,2-4H3/b10-8-,16-9+
InChIKeyKAAJUXYYQMKVFW-PWDATKAESA-N
XLogP4.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine
CID 139566255
N-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylhexan-1-amine
CID 143502422
N-[2-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]oxyethyl]-N-methylhexan-1-amine
CID 144995650
3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N,N-dimethylpropan-1-amine
CID 141976049
ethane;3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N,N-dimethylpropan-1-amine
CID 141976054
N,N-dimethylpropan-1-amine;(2Z,4E,6E)-4-ethoxyocta-2,4,6-triene
CID 142845365
N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine;ethane
CID 143824321
N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypentan-1-amine;ethene
CID 145528284
1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypiperidine
CID 146604716
N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypentan-1-amine
CID 142283484
N,N-dimethyl-3-[(3E)-penta-1,3-dien-3-yl]oxypropan-1-amine
CID 143824322
4-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-1-methylpiperidine
CID 169112307

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine?
The IUPAC name of N-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine (CID 142159520) is N-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine.
What is the SMILES notation for N-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine?
The canonical SMILES for N-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine is C=C/C=C(\C=C/CF)OC(C)CCN(CC)CCC.
What is the InChIKey of N-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine?
The InChIKey is KAAJUXYYQMKVFW-PWDATKAESA-N. The full InChI is InChI=1S/C16H28FNO/c1-5-9-16(10-8-12-17)19-15(4)11-14-18(7-3)13-6-2/h5,8-10,15H,1,6-7,11-14H2,2-4H3/b10-8-,16-9+.
What are the key properties of N-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine?
N-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine has a molecular weight of 269.40 g/mol, XLogP of 4.11, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]oxy-N-propylbutan-1-amine is sourced from PubChem (CID 142159520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).