3-ethylhexan-2-yloxymethanamine

C9H21NO — CID 87396971

IUPAC3-ethylhexan-2-yloxymethanamine
SMILESCCCC(CC)C(C)OCN
InChIInChI=1S/C9H21NO/c1-4-6-9(5-2)8(3)11-7-10/h8-9H,4-7,10H2,1-3H3
InChIKeyXSNFLFRLJBGBGT-UHFFFAOYSA-N
MW159.27 g/mol
LogP2.13
Rot. Bonds6

About 3-ethylhexan-2-yloxymethanamine

3-ethylhexan-2-yloxymethanamine (PubChem CID 87396971) has the molecular formula C9H21NO and a molecular weight of 159.27 g/mol. Its IUPAC name is 3-ethylhexan-2-yloxymethanamine.

Molecular Properties

Compound Name3-ethylhexan-2-yloxymethanamine
PubChem CID87396971
Molecular FormulaC9H21NO
Molecular Weight159.27 g/mol
Exact Mass159.16
IUPAC Name3-ethylhexan-2-yloxymethanamine
SMILESCCCC(CC)C(C)OCN
InChIInChI=1S/C9H21NO/c1-4-6-9(5-2)8(3)11-7-10/h8-9H,4-7,10H2,1-3H3
InChIKeyXSNFLFRLJBGBGT-UHFFFAOYSA-N
XLogP2.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethylpentan-2-yloxymethanamine
CID 23136758
3-ethyl-2-methylhexan-1-amine
CID 91121737
4,5-diethyloctane
CID 519254
4-ethyl-3-methylheptan-1-amine
CID 143231179
(3R)-3-ethyl-2-methylhexane
CID 59954424
ethane;4-ethyl-2,3-dimethylheptane
CID 142330758
tris(3,4-diethylheptane);methane
CID 160558798
3,4-diethylheptane;ethane
CID 144734225
3-ethyl-2-methanidylhexane
CID 90757156
4-ethyl-2-methyl-3-propan-2-ylheptane
CID 57491433
3,4-dimethylpentan-2-yloxymethanamine
CID 87675780
4,5,6,7-tetraethyldecane
CID 101052128

Frequently Asked Questions

What is the IUPAC name of 3-ethylhexan-2-yloxymethanamine?
The IUPAC name of 3-ethylhexan-2-yloxymethanamine (CID 87396971) is 3-ethylhexan-2-yloxymethanamine.
What is the SMILES notation for 3-ethylhexan-2-yloxymethanamine?
The canonical SMILES for 3-ethylhexan-2-yloxymethanamine is CCCC(CC)C(C)OCN.
What is the InChIKey of 3-ethylhexan-2-yloxymethanamine?
The InChIKey is XSNFLFRLJBGBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO/c1-4-6-9(5-2)8(3)11-7-10/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 3-ethylhexan-2-yloxymethanamine?
3-ethylhexan-2-yloxymethanamine has a molecular weight of 159.27 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhexan-2-yloxymethanamine is sourced from PubChem (CID 87396971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).