N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine

C13H24N4O — CID 66117724

IUPACN-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine
SMILESCN(CC1CCCCO1)C(CN)c1cncn1C
InChIInChI=1S/C13H24N4O/c1-16(9-11-5-3-4-6-18-11)12(7-14)13-8-15-10-17(13)2/h8,10-12H,3-7,9,14H2,1-2H3
InChIKeyJGPFQFNEIVHJLH-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.92
Rot. Bonds5

About N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine

N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine (PubChem CID 66117724) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine
PubChem CID66117724
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC NameN-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine
SMILESCN(CC1CCCCO1)C(CN)c1cncn1C
InChIInChI=1S/C13H24N4O/c1-16(9-11-5-3-4-6-18-11)12(7-14)13-8-15-10-17(13)2/h8,10-12H,3-7,9,14H2,1-2H3
InChIKeyJGPFQFNEIVHJLH-UHFFFAOYSA-N
XLogP0.92
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,5-dimethylpyrazol-4-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 79578592
N-methyl-1-(6-methyl-3-pyridinyl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 104822193
N-ethyl-1-(3-ethylimidazol-4-yl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 66133679
N,N-dimethyl-1-(3-methylimidazol-4-yl)ethane-1,2-diamine
CID 66118363
1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 54983746
1-(2-cyclopropylphenyl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 79971747
1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine
CID 82895309
1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 104504094
1-(3,5-dichlorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61431124
N-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
CID 63052460
1-(1-benzothiophen-3-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 62698125
1-cyclopentyl-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 55034714

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine (CID 66117724) is N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine is CN(CC1CCCCO1)C(CN)c1cncn1C.
What is the InChIKey of N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is JGPFQFNEIVHJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-16(9-11-5-3-4-6-18-11)12(7-14)13-8-15-10-17(13)2/h8,10-12H,3-7,9,14H2,1-2H3.
What are the key properties of N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine?
N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 252.36 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 66117724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).