1-anilinoheptacosan-13-ol

C33H61NO — CID 151401190

IUPAC1-anilinoheptacosan-13-ol
SMILESCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCNc1ccccc1
InChIInChI=1S/C33H61NO/c1-2-3-4-5-6-7-8-9-12-15-18-24-29-33(35)30-25-19-16-13-10-11-14-17-20-26-31-34-32-27-22-21-23-28-32/h21-23,27-28,33-35H,2-20,24-26,29-31H2,1H3
InChIKeyOWNDBYBRFWERKV-UHFFFAOYSA-N
MW487.86 g/mol
LogP10.84
Rot. Bonds27

About 1-anilinoheptacosan-13-ol

1-anilinoheptacosan-13-ol (PubChem CID 151401190) has the molecular formula C33H61NO and a molecular weight of 487.86 g/mol. Its IUPAC name is 1-anilinoheptacosan-13-ol.

Molecular Properties

Compound Name1-anilinoheptacosan-13-ol
PubChem CID151401190
Molecular FormulaC33H61NO
Molecular Weight487.86 g/mol
Exact Mass487.48
IUPAC Name1-anilinoheptacosan-13-ol
SMILESCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCNc1ccccc1
InChIInChI=1S/C33H61NO/c1-2-3-4-5-6-7-8-9-12-15-18-24-29-33(35)30-25-19-16-13-10-11-14-17-20-26-31-34-32-27-22-21-23-28-32/h21-23,27-28,33-35H,2-20,24-26,29-31H2,1H3
InChIKeyOWNDBYBRFWERKV-UHFFFAOYSA-N
XLogP10.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.86
LogP ≤ 510.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-nonadecylaniline
CID 54509054
N-heptylaniline;hydrate
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1-anilinoheptan-2-ol
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N-[5-(1,1-dimethoxyethyl)tridecyl]aniline
CID 151722105
N-(12-dodecoxydodecyl)aniline
CID 54486065
N-(18-methylnonadecyl)aniline;hydrochloride
CID 173012868
N-octyl-N'-phenylethane-1,2-diamine
CID 115568749
N-(4-butyloctyl)aniline
CID 175196464
1-(4-anilinophenyl)undecan-4-ol
CID 101298282
1-(4-anilinophenyl)octadecan-8-ol
CID 101298383
1-(4-anilinophenyl)pentadecan-8-ol
CID 101298332
1-(4-anilinophenyl)tridecan-5-ol
CID 101298306

Frequently Asked Questions

What is the IUPAC name of 1-anilinoheptacosan-13-ol?
The IUPAC name of 1-anilinoheptacosan-13-ol (CID 151401190) is 1-anilinoheptacosan-13-ol.
What is the SMILES notation for 1-anilinoheptacosan-13-ol?
The canonical SMILES for 1-anilinoheptacosan-13-ol is CCCCCCCCCCCCCCC(O)CCCCCCCCCCCCNc1ccccc1.
What is the InChIKey of 1-anilinoheptacosan-13-ol?
The InChIKey is OWNDBYBRFWERKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61NO/c1-2-3-4-5-6-7-8-9-12-15-18-24-29-33(35)30-25-19-16-13-10-11-14-17-20-26-31-34-32-27-22-21-23-28-32/h21-23,27-28,33-35H,2-20,24-26,29-31H2,1H3.
What are the key properties of 1-anilinoheptacosan-13-ol?
1-anilinoheptacosan-13-ol has a molecular weight of 487.86 g/mol, XLogP of 10.84, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilinoheptacosan-13-ol is sourced from PubChem (CID 151401190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).