N-[2-(3-amino-6-methoxycyclohexa-1,3-dien-1-yl)oxyethyl]-N'-methyl-N'-propylethane-1,2-diamine

C15H29N3O2 — CID 163436105

IUPACN-[2-(3-amino-6-methoxycyclohexa-1,3-dien-1-yl)oxyethyl]-N'-methyl-N'-propylethane-1,2-diamine
SMILESCCCN(C)CCNCCOC1=CC(N)=CCC1OC
InChIInChI=1S/C15H29N3O2/c1-4-9-18(2)10-7-17-8-11-20-15-12-13(16)5-6-14(15)19-3/h5,12,14,17H,4,6-11,16H2,1-3H3
InChIKeyAUPSCCXQDCPXBT-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.08
Rot. Bonds10

About N-[2-(3-amino-6-methoxycyclohexa-1,3-dien-1-yl)oxyethyl]-N'-methyl-N'-propylethane-1,2-diamine

N-[2-(3-amino-6-methoxycyclohexa-1,3-dien-1-yl)oxyethyl]-N'-methyl-N'-propylethane-1,2-diamine (PubChem CID 163436105) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is N-[2-(3-amino-6-methoxycyclohexa-1,3-dien-1-yl)oxyethyl]-N'-methyl-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(3-amino-6-methoxycyclohexa-1,3-dien-1-yl)oxyethyl]-N'-methyl-N'-propylethane-1,2-diamine
PubChem CID163436105
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC NameN-[2-(3-amino-6-methoxycyclohexa-1,3-dien-1-yl)oxyethyl]-N'-methyl-N'-propylethane-1,2-diamine
SMILESCCCN(C)CCNCCOC1=CC(N)=CCC1OC
InChIInChI=1S/C15H29N3O2/c1-4-9-18(2)10-7-17-8-11-20-15-12-13(16)5-6-14(15)19-3/h5,12,14,17H,4,6-11,16H2,1-3H3
InChIKeyAUPSCCXQDCPXBT-UHFFFAOYSA-N
XLogP1.08
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[3-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]-3-methylpiperazine
CID 70277981
3-Methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine
CID 88931784
N'-[2-[2-(4-methoxycyclohexa-2,4-dien-1-yl)oxyethoxy]ethyl]ethane-1,2-diamine
CID 142884056
4-[2-(diethylamino)ethoxy]-N-methylcyclohexa-1,5-dien-1-amine
CID 143098757
1-[(2E,4E)-3-propan-2-yloxyhepta-2,4-dien-4-yl]piperazine
CID 143281075

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-6-methoxycyclohexa-1,3-dien-1-yl)oxyethyl]-N'-methyl-N'-propylethane-1,2-diamine?
The IUPAC name of N-[2-(3-amino-6-methoxycyclohexa-1,3-dien-1-yl)oxyethyl]-N'-methyl-N'-propylethane-1,2-diamine (CID 163436105) is N-[2-(3-amino-6-methoxycyclohexa-1,3-dien-1-yl)oxyethyl]-N'-methyl-N'-propylethane-1,2-diamine.
What is the SMILES notation for N-[2-(3-amino-6-methoxycyclohexa-1,3-dien-1-yl)oxyethyl]-N'-methyl-N'-propylethane-1,2-diamine?
The canonical SMILES for N-[2-(3-amino-6-methoxycyclohexa-1,3-dien-1-yl)oxyethyl]-N'-methyl-N'-propylethane-1,2-diamine is CCCN(C)CCNCCOC1=CC(N)=CCC1OC.
What is the InChIKey of N-[2-(3-amino-6-methoxycyclohexa-1,3-dien-1-yl)oxyethyl]-N'-methyl-N'-propylethane-1,2-diamine?
The InChIKey is AUPSCCXQDCPXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-4-9-18(2)10-7-17-8-11-20-15-12-13(16)5-6-14(15)19-3/h5,12,14,17H,4,6-11,16H2,1-3H3.
What are the key properties of N-[2-(3-amino-6-methoxycyclohexa-1,3-dien-1-yl)oxyethyl]-N'-methyl-N'-propylethane-1,2-diamine?
N-[2-(3-amino-6-methoxycyclohexa-1,3-dien-1-yl)oxyethyl]-N'-methyl-N'-propylethane-1,2-diamine has a molecular weight of 283.42 g/mol, XLogP of 1.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-6-methoxycyclohexa-1,3-dien-1-yl)oxyethyl]-N'-methyl-N'-propylethane-1,2-diamine is sourced from PubChem (CID 163436105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).