1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol

C32H63NO — CID 170571517

IUPAC1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol
SMILESC#CC(CCCCCCCCCC(C)C)CN(CC)CC(O)CCCCCCCCCC(C)C
InChIInChI=1S/C32H63NO/c1-7-31(25-21-17-13-9-11-15-19-23-29(3)4)27-33(8-2)28-32(34)26-22-18-14-10-12-16-20-24-30(5)6/h1,29-32,34H,8-28H2,2-6H3
InChIKeyMBRKBLBUIFZYCR-UHFFFAOYSA-N
MW477.86 g/mol
LogP9.25
Rot. Bonds25

About 1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol

1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol (PubChem CID 170571517) has the molecular formula C32H63NO and a molecular weight of 477.86 g/mol. Its IUPAC name is 1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol.

Molecular Properties

Compound Name1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol
PubChem CID170571517
Molecular FormulaC32H63NO
Molecular Weight477.86 g/mol
Exact Mass477.49
IUPAC Name1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol
SMILESC#CC(CCCCCCCCCC(C)C)CN(CC)CC(O)CCCCCCCCCC(C)C
InChIInChI=1S/C32H63NO/c1-7-31(25-21-17-13-9-11-15-19-23-29(3)4)27-33(8-2)28-32(34)26-22-18-14-10-12-16-20-24-30(5)6/h1,29-32,34H,8-28H2,2-6H3
InChIKeyMBRKBLBUIFZYCR-UHFFFAOYSA-N
XLogP9.25
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.86
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 19030812
19-methylicos-1-yn-3-ol
CID 20847605
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CID 164999222
(2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol
CID 129387119
N,N-diethyl-7-methyloctan-1-amine
CID 140640735
N,N-diethyl-15-methylhexadecan-1-amine
CID 139723585
N,N-diethyl-16-methylheptadecan-1-amine
CID 22925563
N,N-diethylethanamine;6-methyl-N,N-bis(6-methylheptyl)heptan-1-amine
CID 88608998
1-(dibutylamino)undecan-2-ol
CID 101275149
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
1-[bis(1-hydroxyethyl)amino]hexadecan-2-ol
CID 57193035
(2S)-24-methylpentacosane-1,2-diol
CID 162845743

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol?
The IUPAC name of 1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol (CID 170571517) is 1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol.
What is the SMILES notation for 1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol?
The canonical SMILES for 1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol is C#CC(CCCCCCCCCC(C)C)CN(CC)CC(O)CCCCCCCCCC(C)C.
What is the InChIKey of 1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol?
The InChIKey is MBRKBLBUIFZYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63NO/c1-7-31(25-21-17-13-9-11-15-19-23-29(3)4)27-33(8-2)28-32(34)26-22-18-14-10-12-16-20-24-30(5)6/h1,29-32,34H,8-28H2,2-6H3.
What are the key properties of 1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol?
1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol has a molecular weight of 477.86 g/mol, XLogP of 9.25, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl-(2-ethynyl-12-methyltridecyl)amino]-12-methyltridecan-2-ol is sourced from PubChem (CID 170571517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).