N-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane

C29H57NS — CID 161019144

IUPACN-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane
SMILESC=C(CC)NCC(C)(C)C.C=CCSCC(C)(C)C.CC(C)(C)C1CC/C=C\CCC1
InChIInChI=1S/C12H22.C9H19N.C8H16S/c1-12(2,3)11-9-7-5-4-6-8-10-11;1-6-8(2)10-7-9(3,4)5;1-5-6-9-7-8(2,3)4/h4-5,11H,6-10H2,1-3H3;10H,2,6-7H2,1,3-5H3;5H,1,6-7H2,2-4H3/b5-4-;;
InChIKeyTYCZMMTXOSJFRZ-WNCVTPEDSA-N
MW451.85 g/mol
LogP9.67
Rot. Bonds6

About N-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane

N-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane (PubChem CID 161019144) has the molecular formula C29H57NS and a molecular weight of 451.85 g/mol. Its IUPAC name is N-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane.

Molecular Properties

Compound NameN-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane
PubChem CID161019144
Molecular FormulaC29H57NS
Molecular Weight451.85 g/mol
Exact Mass451.42
IUPAC NameN-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane
SMILESC=C(CC)NCC(C)(C)C.C=CCSCC(C)(C)C.CC(C)(C)C1CC/C=C\CCC1
InChIInChI=1S/C12H22.C9H19N.C8H16S/c1-12(2,3)11-9-7-5-4-6-8-10-11;1-6-8(2)10-7-9(3,4)5;1-5-6-9-7-8(2,3)4/h4-5,11H,6-10H2,1-3H3;10H,2,6-7H2,1,3-5H3;5H,1,6-7H2,2-4H3/b5-4-;;
InChIKeyTYCZMMTXOSJFRZ-WNCVTPEDSA-N
XLogP9.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.85
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine
CID 134568497
5-ethyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine
CID 143716628
5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
CID 146358934
N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
CID 146358976
4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene
CID 159760529
N-(4-ethenylsulfanylbut-1-en-2-yl)-2,2,5,5-tetramethyldec-9-en-1-amine
CID 169685841
(3Z)-6-(2-ethyl-1-methylsulfanylbutyl)-5,6-dimethyl-N-prop-1-en-2-yltetradeca-1,3-dien-2-amine
CID 170047840
(1E,6Z)-6-[5-[3-(cyclohepta-1,3,5-trien-1-ylamino)propylsulfanyl]-2-methylpentyl]-N-ethenylcycloocta-1,6-dien-1-amine
CID 173739664
N-[12-[(3E,5E)-5-tert-butyl-3-(cycloheptylsulfanylmethyl)cycloocta-1,3,5,7-tetraen-1-yl]-6-ethyl-10,10-dimethyldodecyl]cyclooctatetraenamine
CID 173888199
5-methyl-3-(1-methylcyclohexa-2,4-dien-1-yl)-N-(3-propylsulfanylpropyl)hex-1-en-2-amine
CID 142041275
2-[(E)-11-butan-2-yl-12,15,16-trimethyl-8-propylheptadec-3-en-7-yl]sulfanyl-N-methylethanamine
CID 163268412

Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane?
The IUPAC name of N-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane (CID 161019144) is N-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane.
What is the SMILES notation for N-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane?
The canonical SMILES for N-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane is C=C(CC)NCC(C)(C)C.C=CCSCC(C)(C)C.CC(C)(C)C1CC/C=C\CCC1.
What is the InChIKey of N-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane?
The InChIKey is TYCZMMTXOSJFRZ-WNCVTPEDSA-N. The full InChI is InChI=1S/C12H22.C9H19N.C8H16S/c1-12(2,3)11-9-7-5-4-6-8-10-11;1-6-8(2)10-7-9(3,4)5;1-5-6-9-7-8(2,3)4/h4-5,11H,6-10H2,1-3H3;10H,2,6-7H2,1,3-5H3;5H,1,6-7H2,2-4H3/b5-4-;;.
What are the key properties of N-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane?
N-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane has a molecular weight of 451.85 g/mol, XLogP of 9.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane is sourced from PubChem (CID 161019144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).