3-(4-nonoxyanilino)propane-1,2-diol

C18H31NO3 — CID 168593717

IUPAC3-(4-nonoxyanilino)propane-1,2-diol
SMILESCCCCCCCCCOc1ccc(NCC(O)CO)cc1
InChIInChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-13-22-18-11-9-16(10-12-18)19-14-17(21)15-20/h9-12,17,19-21H,2-8,13-15H2,1H3
InChIKeyOYLNEJVXGKJKKP-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.58
Rot. Bonds13

About 3-(4-nonoxyanilino)propane-1,2-diol

3-(4-nonoxyanilino)propane-1,2-diol (PubChem CID 168593717) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-(4-nonoxyanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-nonoxyanilino)propane-1,2-diol
PubChem CID168593717
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name3-(4-nonoxyanilino)propane-1,2-diol
SMILESCCCCCCCCCOc1ccc(NCC(O)CO)cc1
InChIInChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-13-22-18-11-9-16(10-12-18)19-14-17(21)15-20/h9-12,17,19-21H,2-8,13-15H2,1H3
InChIKeyOYLNEJVXGKJKKP-UHFFFAOYSA-N
XLogP3.58
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-butoxyanilino)propane-1,2-diol
CID 168597577
1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
CID 155231485
1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961469
1-hexoxy-3-(4-methoxyanilino)propan-2-ol
CID 60900152
(2S)-3-(4-butylanilino)propane-1,2-diol
CID 61149579
4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 54798778
4-hexoxy-N-[2-(4-methylphenoxy)propyl]aniline
CID 54798872
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
(2R)-1-(4-propoxyanilino)propan-2-ol
CID 106932070
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 3-(4-nonoxyanilino)propane-1,2-diol?
The IUPAC name of 3-(4-nonoxyanilino)propane-1,2-diol (CID 168593717) is 3-(4-nonoxyanilino)propane-1,2-diol.
What is the SMILES notation for 3-(4-nonoxyanilino)propane-1,2-diol?
The canonical SMILES for 3-(4-nonoxyanilino)propane-1,2-diol is CCCCCCCCCOc1ccc(NCC(O)CO)cc1.
What is the InChIKey of 3-(4-nonoxyanilino)propane-1,2-diol?
The InChIKey is OYLNEJVXGKJKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-13-22-18-11-9-16(10-12-18)19-14-17(21)15-20/h9-12,17,19-21H,2-8,13-15H2,1H3.
What are the key properties of 3-(4-nonoxyanilino)propane-1,2-diol?
3-(4-nonoxyanilino)propane-1,2-diol has a molecular weight of 309.45 g/mol, XLogP of 3.58, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nonoxyanilino)propane-1,2-diol is sourced from PubChem (CID 168593717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).