N-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine

C31H57NO2 — CID 19897854

IUPACN-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(C)CC(COCc1ccccc1)OCC
InChIInChI=1S/C31H57NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-32(3)27-31(34-5-2)29-33-28-30-24-21-20-22-25-30/h20-22,24-25,31H,4-19,23,26-29H2,1-3H3
InChIKeyKCDCBSGCJLVZND-UHFFFAOYSA-N
MW475.80 g/mol
LogP8.80
Rot. Bonds25

About N-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine

N-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine (PubChem CID 19897854) has the molecular formula C31H57NO2 and a molecular weight of 475.80 g/mol. Its IUPAC name is N-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine.

Molecular Properties

Compound NameN-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine
PubChem CID19897854
Molecular FormulaC31H57NO2
Molecular Weight475.80 g/mol
Exact Mass475.44
IUPAC NameN-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(C)CC(COCc1ccccc1)OCC
InChIInChI=1S/C31H57NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-32(3)27-31(34-5-2)29-33-28-30-24-21-20-22-25-30/h20-22,24-25,31H,4-19,23,26-29H2,1-3H3
InChIKeyKCDCBSGCJLVZND-UHFFFAOYSA-N
XLogP8.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.80
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-phenylmethoxypropan-1-amine
CID 63069675
(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine
CID 134231556
1-[methyl(propyl)amino]-3-phenylmethoxypropan-2-ol
CID 62064652
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
[(2R)-2-ethoxy-3-(methoxymethoxy)propoxy]methylbenzene
CID 140879389
[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
2-benzyloctoxymethylbenzene
CID 134979791
N-methyl-N-(3-phenylpropyl)decan-1-amine;hydrochloride
CID 174059369
azane;hexoxymethylbenzene
CID 174805489
(2R)-N,N-dimethyl-1-phenylmethoxypropan-2-amine
CID 165125005
2-octadecan-5-yloxyethoxymethylbenzene
CID 122548106

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine?
The IUPAC name of N-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine (CID 19897854) is N-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine.
What is the SMILES notation for N-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine?
The canonical SMILES for N-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine is CCCCCCCCCCCCCCCCCCN(C)CC(COCc1ccccc1)OCC.
What is the InChIKey of N-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine?
The InChIKey is KCDCBSGCJLVZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-32(3)27-31(34-5-2)29-33-28-30-24-21-20-22-25-30/h20-22,24-25,31H,4-19,23,26-29H2,1-3H3.
What are the key properties of N-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine?
N-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine has a molecular weight of 475.80 g/mol, XLogP of 8.80, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxy-3-phenylmethoxypropyl)-N-methyloctadecan-1-amine is sourced from PubChem (CID 19897854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).