4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine

C12H19NO — CID 137398826

IUPAC4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine
SMILESCCCNC1=CC=C(OCC)CC=C1
InChIInChI=1S/C12H19NO/c1-3-10-13-11-6-5-7-12(9-8-11)14-4-2/h5-6,8-9,13H,3-4,7,10H2,1-2H3
InChIKeyRNZCMJAQVZXWEX-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.75
Rot. Bonds5

About 4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine

4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine (PubChem CID 137398826) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine
PubChem CID137398826
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine
SMILESCCCNC1=CC=C(OCC)CC=C1
InChIInChI=1S/C12H19NO/c1-3-10-13-11-6-5-7-12(9-8-11)14-4-2/h5-6,8-9,13H,3-4,7,10H2,1-2H3
InChIKeyRNZCMJAQVZXWEX-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene
CID 164862064
ethane;1-propoxycyclohepta-1,3,5-triene
CID 142183410
6-ethoxy-2-N,4-N-dipropyl-1,3,5-triazine-2,4-diamine
CID 80765702
3-ethoxy-N-propylaniline
CID 54800867
ethane;3-ethoxycyclohepta-1,3,5-triene
CID 142833212
N-(2-ethoxyethyl)-4-methylcyclohepta-1,4,6-trien-1-amine;yttrium
CID 142097114
2-ethoxy-4-fluoro-N-propylaniline
CID 43730181
N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine
CID 143327990
CID 161173679
CID 161173679
CID 147900452
CID 147900452
N'-(4-ethoxyphenyl)-N-propylethane-1,2-diamine
CID 54805794
4-(2-aminoethyl)-N-methylcyclohepta-1,3,6-trien-1-amine
CID 143094022

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine (CID 137398826) is 4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine is CCCNC1=CC=C(OCC)CC=C1.
What is the InChIKey of 4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is RNZCMJAQVZXWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-10-13-11-6-5-7-12(9-8-11)14-4-2/h5-6,8-9,13H,3-4,7,10H2,1-2H3.
What are the key properties of 4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine?
4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 193.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 137398826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).