2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine

C18H34N2O — CID 144662364

IUPAC2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine
SMILESCCC(CC)N(C)CC(C)(C)N(C)C1=CC(OC)=CCC1
InChIInChI=1S/C18H34N2O/c1-8-15(9-2)19(5)14-18(3,4)20(6)16-11-10-12-17(13-16)21-7/h12-13,15H,8-11,14H2,1-7H3
InChIKeyDGVSPFOVIOBMNF-UHFFFAOYSA-N
MW294.48 g/mol
LogP4.03
Rot. Bonds8

About 2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine

2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine (PubChem CID 144662364) has the molecular formula C18H34N2O and a molecular weight of 294.48 g/mol. Its IUPAC name is 2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine
PubChem CID144662364
Molecular FormulaC18H34N2O
Molecular Weight294.48 g/mol
Exact Mass294.27
IUPAC Name2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine
SMILESCCC(CC)N(C)CC(C)(C)N(C)C1=CC(OC)=CCC1
InChIInChI=1S/C18H34N2O/c1-8-15(9-2)19(5)14-18(3,4)20(6)16-11-10-12-17(13-16)21-7/h12-13,15H,8-11,14H2,1-7H3
InChIKeyDGVSPFOVIOBMNF-UHFFFAOYSA-N
XLogP4.03
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-N,N-di(propan-2-yl)cyclohexa-1,3-dien-1-amine
CID 89569363
3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine
CID 143900110
4-N-[3-[2-(dimethylamino)ethyl-methylamino]butyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine
CID 144365882
N'-(4-ethynyl-3-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine
CID 144516230
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine
CID 144631176
2-N-(4-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-propan-2-ylpropane-1,2-diamine
CID 144662388
N'-(3-methoxy-4-methylcyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine
CID 144773978
N,N'-diethyl-N'-[(3E,5E)-3-ethyl-5-methoxyhepta-1,3,5-trien-2-yl]-N-methylpropane-1,3-diamine
CID 156421002

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine?
The IUPAC name of 2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine (CID 144662364) is 2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine?
The canonical SMILES for 2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine is CCC(CC)N(C)CC(C)(C)N(C)C1=CC(OC)=CCC1.
What is the InChIKey of 2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine?
The InChIKey is DGVSPFOVIOBMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O/c1-8-15(9-2)19(5)14-18(3,4)20(6)16-11-10-12-17(13-16)21-7/h12-13,15H,8-11,14H2,1-7H3.
What are the key properties of 2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine?
2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine has a molecular weight of 294.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-pentan-3-ylpropane-1,2-diamine is sourced from PubChem (CID 144662364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).