4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol

C22H47NO3 — CID 170743336

IUPAC4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol
SMILESCCCCCCCOCCCCN(CCCCO)CCCCCCOC
InChIInChI=1S/C22H47NO3/c1-3-4-5-7-14-21-26-22-15-11-18-23(17-10-12-19-24)16-9-6-8-13-20-25-2/h24H,3-22H2,1-2H3
InChIKeyNJHAETXRHROEGP-UHFFFAOYSA-N
MW373.62 g/mol
LogP5.03
Rot. Bonds22

About 4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol

4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol (PubChem CID 170743336) has the molecular formula C22H47NO3 and a molecular weight of 373.62 g/mol. Its IUPAC name is 4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol.

Molecular Properties

Compound Name4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol
PubChem CID170743336
Molecular FormulaC22H47NO3
Molecular Weight373.62 g/mol
Exact Mass373.36
IUPAC Name4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol
SMILESCCCCCCCOCCCCN(CCCCO)CCCCCCOC
InChIInChI=1S/C22H47NO3/c1-3-4-5-7-14-21-26-22-15-11-18-23(17-10-12-19-24)16-9-6-8-13-20-25-2/h24H,3-22H2,1-2H3
InChIKeyNJHAETXRHROEGP-UHFFFAOYSA-N
XLogP5.03
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[hexyl(6-methoxyhexyl)amino]pentan-1-ol
CID 145304941
2-[6-heptoxyhexyl(heptyl)amino]ethanol
CID 167511093
3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol
CID 14389695
2-[2-hydroxyethyl(3-undecoxypropyl)amino]ethanol
CID 71328174
9-nonoxynonan-1-ol
CID 57318642
13-[13-hydroxytridecyl(undecyl)amino]tridecan-1-ol
CID 102118007
5-octoxypentan-1-ol
CID 22407981
N,N-didodecyldodecan-1-amine;hexan-1-ol
CID 90010873
13-[13-hydroxytridecyl(tetradecyl)amino]tridecan-1-ol
CID 102118025
6-[hexadecyl(6-hydroxyhexyl)amino]hexan-1-ol
CID 154641692
11-[dodecyl(11-hydroxyundecyl)amino]undecan-1-ol
CID 102118011
10-[hexyl(10-hydroxydecyl)amino]decan-1-ol
CID 102117974

Frequently Asked Questions

What is the IUPAC name of 4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol?
The IUPAC name of 4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol (CID 170743336) is 4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol.
What is the SMILES notation for 4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol?
The canonical SMILES for 4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol is CCCCCCCOCCCCN(CCCCO)CCCCCCOC.
What is the InChIKey of 4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol?
The InChIKey is NJHAETXRHROEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO3/c1-3-4-5-7-14-21-26-22-15-11-18-23(17-10-12-19-24)16-9-6-8-13-20-25-2/h24H,3-22H2,1-2H3.
What are the key properties of 4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol?
4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol has a molecular weight of 373.62 g/mol, XLogP of 5.03, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol is sourced from PubChem (CID 170743336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).