3-[3-(heptyliminomethyl)phenoxy]propan-1-amine

C17H28N2O — CID 57198507

IUPAC3-[3-(heptyliminomethyl)phenoxy]propan-1-amine
SMILESCCCCCCC/N=C/c1cccc(OCCCN)c1
InChIInChI=1S/C17H28N2O/c1-2-3-4-5-6-12-19-15-16-9-7-10-17(14-16)20-13-8-11-18/h7,9-10,14-15H,2-6,8,11-13,18H2,1H3/b19-15+
InChIKeyCAGJUDNPRUVVEH-XDJHFCHBSA-N
MW276.42 g/mol
LogP3.80
Rot. Bonds11

About 3-[3-(heptyliminomethyl)phenoxy]propan-1-amine

3-[3-(heptyliminomethyl)phenoxy]propan-1-amine (PubChem CID 57198507) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 3-[3-(heptyliminomethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[3-(heptyliminomethyl)phenoxy]propan-1-amine
PubChem CID57198507
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name3-[3-(heptyliminomethyl)phenoxy]propan-1-amine
SMILESCCCCCCC/N=C/c1cccc(OCCCN)c1
InChIInChI=1S/C17H28N2O/c1-2-3-4-5-6-12-19-15-16-9-7-10-17(14-16)20-13-8-11-18/h7,9-10,14-15H,2-6,8,11-13,18H2,1H3/b19-15+
InChIKeyCAGJUDNPRUVVEH-XDJHFCHBSA-N
XLogP3.80
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-butyl-1-(3-ethoxyphenyl)methanimine
CID 584358
3-amino-4-[3-[3-(heptyliminomethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
CID 57120449
1-(3-ethenylphenyl)-N-hexylmethanimine
CID 66742788
2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine
CID 110340446
N-hexyl-1-naphthalen-2-ylmethanimine
CID 10857572
1,3-dihexadecoxybenzene
CID 12686834
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
5-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995
2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235
2-(octadecyliminomethyl)-5-undecoxyphenol
CID 136694989
[(3-butoxyphenyl)methylideneamino]urea
CID 168531918

Frequently Asked Questions

What is the IUPAC name of 3-[3-(heptyliminomethyl)phenoxy]propan-1-amine?
The IUPAC name of 3-[3-(heptyliminomethyl)phenoxy]propan-1-amine (CID 57198507) is 3-[3-(heptyliminomethyl)phenoxy]propan-1-amine.
What is the SMILES notation for 3-[3-(heptyliminomethyl)phenoxy]propan-1-amine?
The canonical SMILES for 3-[3-(heptyliminomethyl)phenoxy]propan-1-amine is CCCCCCC/N=C/c1cccc(OCCCN)c1.
What is the InChIKey of 3-[3-(heptyliminomethyl)phenoxy]propan-1-amine?
The InChIKey is CAGJUDNPRUVVEH-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H28N2O/c1-2-3-4-5-6-12-19-15-16-9-7-10-17(14-16)20-13-8-11-18/h7,9-10,14-15H,2-6,8,11-13,18H2,1H3/b19-15+.
What are the key properties of 3-[3-(heptyliminomethyl)phenoxy]propan-1-amine?
3-[3-(heptyliminomethyl)phenoxy]propan-1-amine has a molecular weight of 276.42 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(heptyliminomethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 57198507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).