ethane;N-(3-hydroxy-3-methylbutyl)formamide;N-methylpropan-2-amine

C12H30N2O2 — CID 176960936

IUPACethane;N-(3-hydroxy-3-methylbutyl)formamide;N-methylpropan-2-amine
SMILESCC.CC(C)(O)CCNC=O.CNC(C)C
InChIInChI=1S/C6H13NO2.C4H11N.C2H6/c1-6(2,9)3-4-7-5-8;1-4(2)5-3;1-2/h5,9H,3-4H2,1-2H3,(H,7,8);4-5H,1-3H3;1-2H3
InChIKeyYOARURHZYHJUIF-UHFFFAOYSA-N
MW234.38 g/mol
LogP1.53
Rot. Bonds5

About ethane;N-(3-hydroxy-3-methylbutyl)formamide;N-methylpropan-2-amine

ethane;N-(3-hydroxy-3-methylbutyl)formamide;N-methylpropan-2-amine (PubChem CID 176960936) has the molecular formula C12H30N2O2 and a molecular weight of 234.38 g/mol. Its IUPAC name is ethane;N-(3-hydroxy-3-methylbutyl)formamide;N-methylpropan-2-amine.

Molecular Properties

Compound Nameethane;N-(3-hydroxy-3-methylbutyl)formamide;N-methylpropan-2-amine
PubChem CID176960936
Molecular FormulaC12H30N2O2
Molecular Weight234.38 g/mol
Exact Mass234.23
IUPAC Nameethane;N-(3-hydroxy-3-methylbutyl)formamide;N-methylpropan-2-amine
SMILESCC.CC(C)(O)CCNC=O.CNC(C)C
InChIInChI=1S/C6H13NO2.C4H11N.C2H6/c1-6(2,9)3-4-7-5-8;1-4(2)5-3;1-2/h5,9H,3-4H2,1-2H3,(H,7,8);4-5H,1-3H3;1-2H3
InChIKeyYOARURHZYHJUIF-UHFFFAOYSA-N
XLogP1.53
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethylpentyl)formamide
CID 143115994
N-(6,6-dimethylheptyl)formamide
CID 166796466
ethane;N-[3-(methylamino)hexyl]formamide
CID 142947106
2,2-dimethylpropane;ethane;N-ethylformamide
CID 142479182
N-(6-formamidohexyl)-2-methylbutanamide
CID 143259123
N-[4-(methylamino)pentyl]formamide
CID 153396942
4-(2,3-dimethylbutylamino)-2-methylbutan-2-ol
CID 79355989
N-tetracosylformamide
CID 54077607
ethane;N-pentylformamide
CID 145350301
N-pentacosylformamide
CID 88723962
N-(2-hydroxy-2,4-dimethylpentyl)formamide
CID 66180858
2-methyl-4-(pentan-2-ylamino)butan-2-ol
CID 79361894

Frequently Asked Questions

What is the IUPAC name of ethane;N-(3-hydroxy-3-methylbutyl)formamide;N-methylpropan-2-amine?
The IUPAC name of ethane;N-(3-hydroxy-3-methylbutyl)formamide;N-methylpropan-2-amine (CID 176960936) is ethane;N-(3-hydroxy-3-methylbutyl)formamide;N-methylpropan-2-amine.
What is the SMILES notation for ethane;N-(3-hydroxy-3-methylbutyl)formamide;N-methylpropan-2-amine?
The canonical SMILES for ethane;N-(3-hydroxy-3-methylbutyl)formamide;N-methylpropan-2-amine is CC.CC(C)(O)CCNC=O.CNC(C)C.
What is the InChIKey of ethane;N-(3-hydroxy-3-methylbutyl)formamide;N-methylpropan-2-amine?
The InChIKey is YOARURHZYHJUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.C4H11N.C2H6/c1-6(2,9)3-4-7-5-8;1-4(2)5-3;1-2/h5,9H,3-4H2,1-2H3,(H,7,8);4-5H,1-3H3;1-2H3.
What are the key properties of ethane;N-(3-hydroxy-3-methylbutyl)formamide;N-methylpropan-2-amine?
ethane;N-(3-hydroxy-3-methylbutyl)formamide;N-methylpropan-2-amine has a molecular weight of 234.38 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(3-hydroxy-3-methylbutyl)formamide;N-methylpropan-2-amine is sourced from PubChem (CID 176960936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).