ethanol;heptane;propan-2-amine

C12H31NO — CID 87057720

IUPACethanol;heptane;propan-2-amine
SMILESCC(C)N.CCCCCCC.CCO
InChIInChI=1S/C7H16.C3H9N.C2H6O/c1-3-5-7-6-4-2;1-3(2)4;1-2-3/h3-7H2,1-2H3;3H,4H2,1-2H3;3H,2H2,1H3
InChIKeyKBFQFBPTOBMEQD-UHFFFAOYSA-N
MW205.39 g/mol
LogP3.33
Rot. Bonds4

About ethanol;heptane;propan-2-amine

ethanol;heptane;propan-2-amine (PubChem CID 87057720) has the molecular formula C12H31NO and a molecular weight of 205.39 g/mol. Its IUPAC name is ethanol;heptane;propan-2-amine.

Molecular Properties

Compound Nameethanol;heptane;propan-2-amine
PubChem CID87057720
Molecular FormulaC12H31NO
Molecular Weight205.39 g/mol
Exact Mass205.24
IUPAC Nameethanol;heptane;propan-2-amine
SMILESCC(C)N.CCCCCCC.CCO
InChIInChI=1S/C7H16.C3H9N.C2H6O/c1-3-5-7-6-4-2;1-3(2)4;1-2-3/h3-7H2,1-2H3;3H,4H2,1-2H3;3H,2H2,1H3
InChIKeyKBFQFBPTOBMEQD-UHFFFAOYSA-N
XLogP3.33
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethanol;bis(heptane);bis(hexane)
CID 173110983
ethanol;hexadecane
CID 21185421
ethanol;heptane;methane
CID 160925089
octane;propan-2-ol
CID 160746796
methanediol;nonane
CID 159588378
butane;ethanol;hexane
CID 174644566
hexan-1-ol;2-methylpropane
CID 159802705
2-aminononadecan-1-ol
CID 87201322
(2S)-2-aminoundecan-1-ol
CID 98129192
ethanol;heptadecan-1-ol
CID 160681961
hexane;2-methylpropan-1-ol
CID 19979471
(2S,3S)-2-amino-3-methylicosan-1-ol
CID 118700758

Frequently Asked Questions

What is the IUPAC name of ethanol;heptane;propan-2-amine?
The IUPAC name of ethanol;heptane;propan-2-amine (CID 87057720) is ethanol;heptane;propan-2-amine.
What is the SMILES notation for ethanol;heptane;propan-2-amine?
The canonical SMILES for ethanol;heptane;propan-2-amine is CC(C)N.CCCCCCC.CCO.
What is the InChIKey of ethanol;heptane;propan-2-amine?
The InChIKey is KBFQFBPTOBMEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C3H9N.C2H6O/c1-3-5-7-6-4-2;1-3(2)4;1-2-3/h3-7H2,1-2H3;3H,4H2,1-2H3;3H,2H2,1H3.
What are the key properties of ethanol;heptane;propan-2-amine?
ethanol;heptane;propan-2-amine has a molecular weight of 205.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;heptane;propan-2-amine is sourced from PubChem (CID 87057720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).