acetic acid;N-methyloctan-1-amine;triphenylphosphane

C29H40NO2P — CID 174886544

IUPACacetic acid;N-methyloctan-1-amine;triphenylphosphane
SMILESCC(=O)O.CCCCCCCCNC.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C9H21N.C2H4O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-5-6-7-8-9-10-2;1-2(3)4/h1-15H;10H,3-9H2,1-2H3;1H3,(H,3,4)
InChIKeyIKFNLZQFSJWYOX-UHFFFAOYSA-N
MW465.62 g/mol
LogP6.10
Rot. Bonds10

About acetic acid;N-methyloctan-1-amine;triphenylphosphane

acetic acid;N-methyloctan-1-amine;triphenylphosphane (PubChem CID 174886544) has the molecular formula C29H40NO2P and a molecular weight of 465.62 g/mol. Its IUPAC name is acetic acid;N-methyloctan-1-amine;triphenylphosphane.

Molecular Properties

Compound Nameacetic acid;N-methyloctan-1-amine;triphenylphosphane
PubChem CID174886544
Molecular FormulaC29H40NO2P
Molecular Weight465.62 g/mol
Exact Mass465.28
IUPAC Nameacetic acid;N-methyloctan-1-amine;triphenylphosphane
SMILESCC(=O)O.CCCCCCCCNC.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C9H21N.C2H4O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-5-6-7-8-9-10-2;1-2(3)4/h1-15H;10H,3-9H2,1-2H3;1H3,(H,3,4)
InChIKeyIKFNLZQFSJWYOX-UHFFFAOYSA-N
XLogP6.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octanoic acid;triphenylphosphane;hydrobromide
CID 173304615
acetic acid;triphenylphosphane;hydrochloride
CID 87530977
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CID 174886563
propan-2-one;triphenylphosphane;hydrate
CID 118484852
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CID 173323702
butane;triphenylphosphane
CID 161447439
hexanoic acid;N-methyltridecan-1-amine
CID 173175224
N-methyltriacontan-1-amine
CID 19840895
acetic acid;cyclopentane;ruthenium(1+);triphenylphosphane
CID 23229150
palladium(2+);triphenylphosphane;diacetate
CID 11554889
copper(1+);bis(triphenylphosphane);acetate
CID 175797724
copper(1+);tris(triphenylphosphane);acetate
CID 56954258

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-methyloctan-1-amine;triphenylphosphane?
The IUPAC name of acetic acid;N-methyloctan-1-amine;triphenylphosphane (CID 174886544) is acetic acid;N-methyloctan-1-amine;triphenylphosphane.
What is the SMILES notation for acetic acid;N-methyloctan-1-amine;triphenylphosphane?
The canonical SMILES for acetic acid;N-methyloctan-1-amine;triphenylphosphane is CC(=O)O.CCCCCCCCNC.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of acetic acid;N-methyloctan-1-amine;triphenylphosphane?
The InChIKey is IKFNLZQFSJWYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C9H21N.C2H4O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-5-6-7-8-9-10-2;1-2(3)4/h1-15H;10H,3-9H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;N-methyloctan-1-amine;triphenylphosphane?
acetic acid;N-methyloctan-1-amine;triphenylphosphane has a molecular weight of 465.62 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-methyloctan-1-amine;triphenylphosphane is sourced from PubChem (CID 174886544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).