but-1-ene;ethane;N-heptyl-N-methylheptan-1-amine

C21H47N — CID 172567126

IUPACbut-1-ene;ethane;N-heptyl-N-methylheptan-1-amine
SMILESC=CCC.CC.CCCCCCCN(C)CCCCCCC
InChIInChI=1S/C15H33N.C4H8.C2H6/c1-4-6-8-10-12-14-16(3)15-13-11-9-7-5-2;1-3-4-2;1-2/h4-15H2,1-3H3;3H,1,4H2,2H3;1-2H3
InChIKeyDLLVTEQOTGFJCM-UHFFFAOYSA-N
MW313.61 g/mol
LogP7.47
Rot. Bonds13

About but-1-ene;ethane;N-heptyl-N-methylheptan-1-amine

but-1-ene;ethane;N-heptyl-N-methylheptan-1-amine (PubChem CID 172567126) has the molecular formula C21H47N and a molecular weight of 313.61 g/mol. Its IUPAC name is but-1-ene;ethane;N-heptyl-N-methylheptan-1-amine.

Molecular Properties

Compound Namebut-1-ene;ethane;N-heptyl-N-methylheptan-1-amine
PubChem CID172567126
Molecular FormulaC21H47N
Molecular Weight313.61 g/mol
Exact Mass313.37
IUPAC Namebut-1-ene;ethane;N-heptyl-N-methylheptan-1-amine
SMILESC=CCC.CC.CCCCCCCN(C)CCCCCCC
InChIInChI=1S/C15H33N.C4H8.C2H6/c1-4-6-8-10-12-14-16(3)15-13-11-9-7-5-2;1-3-4-2;1-2/h4-15H2,1-3H3;3H,1,4H2,2H3;1-2H3
InChIKeyDLLVTEQOTGFJCM-UHFFFAOYSA-N
XLogP7.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.61
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

but-1-ene;ethane;nonane
CID 170645806
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CID 172776346
N-hexyl-N-methyldodecan-1-amine
CID 139978744
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401
N-hexadecyl-N-methylicosan-1-amine
CID 21242596
N-methyl-N-tridecyltetradecan-1-amine
CID 87351995
N-methyl-N-octylundecan-1-amine
CID 140654810
N,N'-dimethyl-N,N'-dioctyldecane-1,10-diamine
CID 19772875
N-methyl-N-nonylundecan-1-amine
CID 603442
N-methyl-N-pentacosylpentacosan-1-amine
CID 118952569
N-methyl-N-prop-2-enylhexadecan-1-amine
CID 100953658
N-methyl-N-prop-2-enyloctadecan-1-amine;hydrochloride
CID 173181442

Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethane;N-heptyl-N-methylheptan-1-amine?
The IUPAC name of but-1-ene;ethane;N-heptyl-N-methylheptan-1-amine (CID 172567126) is but-1-ene;ethane;N-heptyl-N-methylheptan-1-amine.
What is the SMILES notation for but-1-ene;ethane;N-heptyl-N-methylheptan-1-amine?
The canonical SMILES for but-1-ene;ethane;N-heptyl-N-methylheptan-1-amine is C=CCC.CC.CCCCCCCN(C)CCCCCCC.
What is the InChIKey of but-1-ene;ethane;N-heptyl-N-methylheptan-1-amine?
The InChIKey is DLLVTEQOTGFJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N.C4H8.C2H6/c1-4-6-8-10-12-14-16(3)15-13-11-9-7-5-2;1-3-4-2;1-2/h4-15H2,1-3H3;3H,1,4H2,2H3;1-2H3.
What are the key properties of but-1-ene;ethane;N-heptyl-N-methylheptan-1-amine?
but-1-ene;ethane;N-heptyl-N-methylheptan-1-amine has a molecular weight of 313.61 g/mol, XLogP of 7.47, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethane;N-heptyl-N-methylheptan-1-amine is sourced from PubChem (CID 172567126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).