N-heptylaniline;hydrate

C13H23NO — CID 174886464

IUPACN-heptylaniline;hydrate
SMILESCCCCCCCNc1ccccc1.O
InChIInChI=1S/C13H21N.H2O/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13;/h6-8,10-11,14H,2-5,9,12H2,1H3;1H2
InChIKeyZQUIBSOJMNLJGB-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.24
Rot. Bonds7

About N-heptylaniline;hydrate

N-heptylaniline;hydrate (PubChem CID 174886464) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is N-heptylaniline;hydrate.

Molecular Properties

Compound NameN-heptylaniline;hydrate
PubChem CID174886464
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC NameN-heptylaniline;hydrate
SMILESCCCCCCCNc1ccccc1.O
InChIInChI=1S/C13H21N.H2O/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13;/h6-8,10-11,14H,2-5,9,12H2,1H3;1H2
InChIKeyZQUIBSOJMNLJGB-UHFFFAOYSA-N
XLogP3.24
TPSA43.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-nonadecylaniline
CID 54509054
N-(12-dodecoxydodecyl)aniline
CID 54486065
N-octyl-N'-phenylethane-1,2-diamine
CID 115568749
1-anilinoheptacosan-13-ol
CID 151401190
N-octadecyl-4-phenyldiazenylaniline
CID 15787928
N-hexyl-4-phenoxyaniline
CID 28876890
N-heptyl-4-phenoxyaniline
CID 43129191
1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209
N-propylaniline
CID 12153
N-hexyl-4-(2-phenoxyethoxy)aniline
CID 54799916
4-fluoro-N-heptylaniline
CID 43129312
4-methyl-N-octylaniline
CID 11816856

Frequently Asked Questions

What is the IUPAC name of N-heptylaniline;hydrate?
The IUPAC name of N-heptylaniline;hydrate (CID 174886464) is N-heptylaniline;hydrate.
What is the SMILES notation for N-heptylaniline;hydrate?
The canonical SMILES for N-heptylaniline;hydrate is CCCCCCCNc1ccccc1.O.
What is the InChIKey of N-heptylaniline;hydrate?
The InChIKey is ZQUIBSOJMNLJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.H2O/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13;/h6-8,10-11,14H,2-5,9,12H2,1H3;1H2.
What are the key properties of N-heptylaniline;hydrate?
N-heptylaniline;hydrate has a molecular weight of 209.33 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptylaniline;hydrate is sourced from PubChem (CID 174886464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).