butan-2-one;N-butylbutan-1-amine

C12H27NO — CID 161180085

IUPACbutan-2-one;N-butylbutan-1-amine
SMILESCCC(C)=O.CCCCNCCCC
InChIInChI=1S/C8H19N.C4H8O/c1-3-5-7-9-8-6-4-2;1-3-4(2)5/h9H,3-8H2,1-2H3;3H2,1-2H3
InChIKeyUSIHVURKDYGIQH-UHFFFAOYSA-N
MW201.35 g/mol
LogP3.16
Rot. Bonds7

About butan-2-one;N-butylbutan-1-amine

butan-2-one;N-butylbutan-1-amine (PubChem CID 161180085) has the molecular formula C12H27NO and a molecular weight of 201.35 g/mol. Its IUPAC name is butan-2-one;N-butylbutan-1-amine.

Molecular Properties

Compound Namebutan-2-one;N-butylbutan-1-amine
PubChem CID161180085
Molecular FormulaC12H27NO
Molecular Weight201.35 g/mol
Exact Mass201.21
IUPAC Namebutan-2-one;N-butylbutan-1-amine
SMILESCCC(C)=O.CCCCNCCCC
InChIInChI=1S/C8H19N.C4H8O/c1-3-5-7-9-8-6-4-2;1-3-4(2)5/h9H,3-8H2,1-2H3;3H2,1-2H3
InChIKeyUSIHVURKDYGIQH-UHFFFAOYSA-N
XLogP3.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetamide;N-butylbutan-1-amine
CID 172792447
acetic acid;bis(2-(butylamino)ethanol)
CID 172848833
N-butylbutan-1-amine;hydrochloride
CID 3083954
3-(butylamino)propyl acetate
CID 82532357
N-butylbutan-1-amine;propan-1-ol
CID 174657089
butan-2-one;ethanol;hexane
CID 175151987
carbonic acid;N-hexylhexan-1-amine
CID 174995198
potassium;N-butylbutan-1-amine;hydride
CID 174461538
3-(butylamino)propyl propanoate
CID 82532356
N-butylbutan-1-amine;1,1-diaminourea
CID 174864896
N-butylbutan-1-amine;decanedioic acid
CID 159923840
N-butylbutan-1-amine;hydroxy(methyl)silane
CID 173448085

Frequently Asked Questions

What is the IUPAC name of butan-2-one;N-butylbutan-1-amine?
The IUPAC name of butan-2-one;N-butylbutan-1-amine (CID 161180085) is butan-2-one;N-butylbutan-1-amine.
What is the SMILES notation for butan-2-one;N-butylbutan-1-amine?
The canonical SMILES for butan-2-one;N-butylbutan-1-amine is CCC(C)=O.CCCCNCCCC.
What is the InChIKey of butan-2-one;N-butylbutan-1-amine?
The InChIKey is USIHVURKDYGIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C4H8O/c1-3-5-7-9-8-6-4-2;1-3-4(2)5/h9H,3-8H2,1-2H3;3H2,1-2H3.
What are the key properties of butan-2-one;N-butylbutan-1-amine?
butan-2-one;N-butylbutan-1-amine has a molecular weight of 201.35 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;N-butylbutan-1-amine is sourced from PubChem (CID 161180085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).