N'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine

C13H28N2O — CID 115685568

IUPACN'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
SMILESCCC(C)N(C)CCNCC1CCOCC1
InChIInChI=1S/C13H28N2O/c1-4-12(2)15(3)8-7-14-11-13-5-9-16-10-6-13/h12-14H,4-11H2,1-3H3
InChIKeyYGGNFSHXLYHGMU-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.73
Rot. Bonds7

About N'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine

N'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine (PubChem CID 115685568) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is N'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
PubChem CID115685568
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC NameN'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
SMILESCCC(C)N(C)CCNCC1CCOCC1
InChIInChI=1S/C13H28N2O/c1-4-12(2)15(3)8-7-14-11-13-5-9-16-10-6-13/h12-14H,4-11H2,1-3H3
InChIKeyYGGNFSHXLYHGMU-UHFFFAOYSA-N
XLogP1.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 60867294
3-methyl-N-(oxan-4-ylmethyl)butan-1-amine
CID 62385670
N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]oxane-4-sulfonamide
CID 95617460
2-methyl-N-(oxan-4-ylmethyl)butan-1-amine
CID 62694542
N-(cyclooctylmethyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 114207737
N'-(2-methylpropyl)-N-(oxolan-3-ylmethyl)-N'-pentan-3-ylethane-1,2-diamine
CID 79490780
N'-butan-2-yl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-N'-methylethane-1,2-diamine
CID 114132609
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea
CID 113321959
(2S)-3-methyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine
CID 68721418
N'-ethyl-N'-(2-methylpropyl)-N-(oxolan-3-ylmethyl)ethane-1,2-diamine
CID 62575446
N'-methyl-N-(oxolan-3-ylmethyl)-N'-(1-thiophen-2-ylethyl)ethane-1,2-diamine
CID 55089246
N'-cyclohexyl-N'-methyl-N-(oxan-4-ylmethyl)propane-1,3-diamine
CID 55066114

Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine (CID 115685568) is N'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine is CCC(C)N(C)CCNCC1CCOCC1.
What is the InChIKey of N'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine?
The InChIKey is YGGNFSHXLYHGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-4-12(2)15(3)8-7-14-11-13-5-9-16-10-6-13/h12-14H,4-11H2,1-3H3.
What are the key properties of N'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine?
N'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine has a molecular weight of 228.38 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 115685568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).