(2S)-N-(2,2-dimethoxyethyl)-1-methoxy-4-phenylmethoxybutan-2-amine

C16H27NO4 — CID 67080067

IUPAC(2S)-N-(2,2-dimethoxyethyl)-1-methoxy-4-phenylmethoxybutan-2-amine
SMILESCOC[C@H](CCOCc1ccccc1)NCC(OC)OC
InChIInChI=1S/C16H27NO4/c1-18-13-15(17-11-16(19-2)20-3)9-10-21-12-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3/t15-/m0/s1
InChIKeySXIMEOUKRPJUEE-HNNXBMFYSA-N
MW297.39 g/mol
LogP1.82
Rot. Bonds12

About (2S)-N-(2,2-dimethoxyethyl)-1-methoxy-4-phenylmethoxybutan-2-amine

(2S)-N-(2,2-dimethoxyethyl)-1-methoxy-4-phenylmethoxybutan-2-amine (PubChem CID 67080067) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is (2S)-N-(2,2-dimethoxyethyl)-1-methoxy-4-phenylmethoxybutan-2-amine.

Molecular Properties

Compound Name(2S)-N-(2,2-dimethoxyethyl)-1-methoxy-4-phenylmethoxybutan-2-amine
PubChem CID67080067
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name(2S)-N-(2,2-dimethoxyethyl)-1-methoxy-4-phenylmethoxybutan-2-amine
SMILESCOC[C@H](CCOCc1ccccc1)NCC(OC)OC
InChIInChI=1S/C16H27NO4/c1-18-13-15(17-11-16(19-2)20-3)9-10-21-12-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3/t15-/m0/s1
InChIKeySXIMEOUKRPJUEE-HNNXBMFYSA-N
XLogP1.82
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-(2,2-dimethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylbenzene
CID 171766048
N-(2,2-dimethoxyethyl)-1-phenylbutan-2-amine
CID 79007730
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
(4-hydroperoxy-4-methoxybutoxy)methylbenzene
CID 102051032
N-benzyl-4-chloro-1-methoxybutan-2-amine
CID 106152824
2,3-bis[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxymethylbenzene
CID 139525451
1-methoxy-6-phenylmethoxyhexan-2-amine
CID 130588590
2-methoxy-N-(1-phenylmethoxypropan-2-yl)propan-1-amine
CID 130921291
(3-methyl-4-phenylbutoxy)methylbenzene
CID 86049172
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
benzyl 3-(1-methoxybutan-2-ylamino)-2-methylpropanoate
CID 106484043
methyl 2-chloro-4-phenylmethoxybutanoate
CID 121009270

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,2-dimethoxyethyl)-1-methoxy-4-phenylmethoxybutan-2-amine?
The IUPAC name of (2S)-N-(2,2-dimethoxyethyl)-1-methoxy-4-phenylmethoxybutan-2-amine (CID 67080067) is (2S)-N-(2,2-dimethoxyethyl)-1-methoxy-4-phenylmethoxybutan-2-amine.
What is the SMILES notation for (2S)-N-(2,2-dimethoxyethyl)-1-methoxy-4-phenylmethoxybutan-2-amine?
The canonical SMILES for (2S)-N-(2,2-dimethoxyethyl)-1-methoxy-4-phenylmethoxybutan-2-amine is COC[C@H](CCOCc1ccccc1)NCC(OC)OC.
What is the InChIKey of (2S)-N-(2,2-dimethoxyethyl)-1-methoxy-4-phenylmethoxybutan-2-amine?
The InChIKey is SXIMEOUKRPJUEE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-18-13-15(17-11-16(19-2)20-3)9-10-21-12-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-N-(2,2-dimethoxyethyl)-1-methoxy-4-phenylmethoxybutan-2-amine?
(2S)-N-(2,2-dimethoxyethyl)-1-methoxy-4-phenylmethoxybutan-2-amine has a molecular weight of 297.39 g/mol, XLogP of 1.82, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,2-dimethoxyethyl)-1-methoxy-4-phenylmethoxybutan-2-amine is sourced from PubChem (CID 67080067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).