1-methoxy-N-[2-(4-methylidenecyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine

C13H22N2O — CID 163862188

IUPAC1-methoxy-N-[2-(4-methylidenecyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine
SMILESC=C1C=CC(C(C)CNC(CN)OC)=CC1
InChIInChI=1S/C13H22N2O/c1-10-4-6-12(7-5-10)11(2)9-15-13(8-14)16-3/h4,6-7,11,13,15H,1,5,8-9,14H2,2-3H3
InChIKeyPDNARGKBMIAIJH-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.59
Rot. Bonds6

About 1-methoxy-N-[2-(4-methylidenecyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine

1-methoxy-N-[2-(4-methylidenecyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine (PubChem CID 163862188) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-methoxy-N-[2-(4-methylidenecyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-methoxy-N-[2-(4-methylidenecyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine
PubChem CID163862188
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-methoxy-N-[2-(4-methylidenecyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine
SMILESC=C1C=CC(C(C)CNC(CN)OC)=CC1
InChIInChI=1S/C13H22N2O/c1-10-4-6-12(7-5-10)11(2)9-15-13(8-14)16-3/h4,6-7,11,13,15H,1,5,8-9,14H2,2-3H3
InChIKeyPDNARGKBMIAIJH-UHFFFAOYSA-N
XLogP1.59
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(Aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol
CID 88993572
N-[(4,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-2-methoxyethanamine
CID 91580407
(2S,4Z,6Z)-1-N-ethyl-1-N-(2-methoxyethyl)-2-N-methyl-3-methylideneocta-4,6-diene-1,2-diamine
CID 132122159
1-N-(2-methoxyethyl)-1-methylcyclohexa-3,5-diene-1,2-diamine
CID 149661001
1-N-(2-methoxyethyl)-1,3-dimethylcyclohexa-3,5-diene-1,2-diamine
CID 152655286
N-[(3,4-dimethylcyclohexa-1,5-dien-1-yl)methyl]-2-methoxyethanamine
CID 166649144
N-[[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]-2-methoxyethanamine
CID 167001368
N-[[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]-2-methoxyethanamine
CID 167001539
2-cyclohexa-1,5-dien-1-yl-N-(2-methoxyethyl)ethanamine
CID 173159314
N-(cyclohexa-2,4-dien-1-ylmethyl)-3-methoxypropan-1-amine
CID 174895363
N'-(cyclopent-3-en-1-ylmethyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 104379546
(Z)-3-(5-ethenyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-methoxyethyl)prop-2-en-1-amine
CID 142562542

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-N-[2-(4-methylidenecyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine?
The IUPAC name of 1-methoxy-N-[2-(4-methylidenecyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine (CID 163862188) is 1-methoxy-N-[2-(4-methylidenecyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine.
What is the SMILES notation for 1-methoxy-N-[2-(4-methylidenecyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine?
The canonical SMILES for 1-methoxy-N-[2-(4-methylidenecyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine is C=C1C=CC(C(C)CNC(CN)OC)=CC1.
What is the InChIKey of 1-methoxy-N-[2-(4-methylidenecyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine?
The InChIKey is PDNARGKBMIAIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-10-4-6-12(7-5-10)11(2)9-15-13(8-14)16-3/h4,6-7,11,13,15H,1,5,8-9,14H2,2-3H3.
What are the key properties of 1-methoxy-N-[2-(4-methylidenecyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine?
1-methoxy-N-[2-(4-methylidenecyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine has a molecular weight of 222.33 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-N-[2-(4-methylidenecyclohexa-1,5-dien-1-yl)propyl]ethane-1,2-diamine is sourced from PubChem (CID 163862188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).