3-(4-aminobutylamino)propyl cyclohexene-1-carboxylate

C14H26N2O2 — CID 69484287

IUPAC3-(4-aminobutylamino)propyl cyclohexene-1-carboxylate
SMILESNCCCCNCCCOC(=O)C1=CCCCC1
InChIInChI=1S/C14H26N2O2/c15-9-4-5-10-16-11-6-12-18-14(17)13-7-2-1-3-8-13/h7,16H,1-6,8-12,15H2
InChIKeyWIENTMGOSQVNJL-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.75
Rot. Bonds9

About 3-(4-aminobutylamino)propyl cyclohexene-1-carboxylate

3-(4-aminobutylamino)propyl cyclohexene-1-carboxylate (PubChem CID 69484287) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-(4-aminobutylamino)propyl cyclohexene-1-carboxylate.

Molecular Properties

Compound Name3-(4-aminobutylamino)propyl cyclohexene-1-carboxylate
PubChem CID69484287
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name3-(4-aminobutylamino)propyl cyclohexene-1-carboxylate
SMILESNCCCCNCCCOC(=O)C1=CCCCC1
InChIInChI=1S/C14H26N2O2/c15-9-4-5-10-16-11-6-12-18-14(17)13-7-2-1-3-8-13/h7,16H,1-6,8-12,15H2
InChIKeyWIENTMGOSQVNJL-UHFFFAOYSA-N
XLogP1.75
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hydroxymethyl cyclohexene-1-carboxylate
CID 91001163
pentyl cyclopentene-1-carboxylate
CID 86197593
ethyl cycloundecene-1-carboxylate
CID 154164177
2-(cyclohexene-1-carbonyloxy)ethyl benzoate
CID 90721732
2-(2-aminoethoxy)-1-(cyclohexen-1-yl)ethanone
CID 106655526
2-azidoethyl cyclohexene-1-carboxylate
CID 90220717
N'-[2-(cyclohexen-1-yl)ethyl]propane-1,3-diamine
CID 79003964
methyl cyclododecene-1-carboxylate
CID 54564642
2,3-dihydroxypropyl cyclodecene-1-carboxylate
CID 175925690
stibanyl cyclohexene-1-carboxylate
CID 174261272
3-amino-1-(cyclohepten-1-yl)propan-1-one
CID 106655124
[1-(aminomethyl)cyclobutyl]-(cycloocten-1-yl)methanone
CID 106655611

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutylamino)propyl cyclohexene-1-carboxylate?
The IUPAC name of 3-(4-aminobutylamino)propyl cyclohexene-1-carboxylate (CID 69484287) is 3-(4-aminobutylamino)propyl cyclohexene-1-carboxylate.
What is the SMILES notation for 3-(4-aminobutylamino)propyl cyclohexene-1-carboxylate?
The canonical SMILES for 3-(4-aminobutylamino)propyl cyclohexene-1-carboxylate is NCCCCNCCCOC(=O)C1=CCCCC1.
What is the InChIKey of 3-(4-aminobutylamino)propyl cyclohexene-1-carboxylate?
The InChIKey is WIENTMGOSQVNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c15-9-4-5-10-16-11-6-12-18-14(17)13-7-2-1-3-8-13/h7,16H,1-6,8-12,15H2.
What are the key properties of 3-(4-aminobutylamino)propyl cyclohexene-1-carboxylate?
3-(4-aminobutylamino)propyl cyclohexene-1-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutylamino)propyl cyclohexene-1-carboxylate is sourced from PubChem (CID 69484287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).