(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine

C22H39NO2 — CID 134231556

IUPAC(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine
SMILESCCCCCCCCCCCCO[C@@H](CN)COCc1ccccc1
InChIInChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-14-17-25-22(18-23)20-24-19-21-15-12-11-13-16-21/h11-13,15-16,22H,2-10,14,17-20,23H2,1H3/t22-/m0/s1
InChIKeyDCRKXVJCBWIVED-QFIPXVFZSA-N
MW349.56 g/mol
LogP5.47
Rot. Bonds17

About (2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine

(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine (PubChem CID 134231556) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is (2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine.

Molecular Properties

Compound Name(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine
PubChem CID134231556
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine
SMILESCCCCCCCCCCCCO[C@@H](CN)COCc1ccccc1
InChIInChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-14-17-25-22(18-23)20-24-19-21-15-12-11-13-16-21/h11-13,15-16,22H,2-10,14,17-20,23H2,1H3/t22-/m0/s1
InChIKeyDCRKXVJCBWIVED-QFIPXVFZSA-N
XLogP5.47
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
2-ethoxy-3-phenylmethoxypropan-1-amine
CID 63069675
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
CID 118469001
3-octadecoxy-2-tetradecoxypropan-1-amine
CID 10209091
2-dodecoxy-3-hexadecoxypropan-1-amine
CID 10299682
2-hexadecoxy-3-tetradecoxypropan-1-amine
CID 11827343
CID 163259974
CID 163259974
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
azane;hexoxymethylbenzene
CID 174805489
2-octadecan-5-yloxyethoxymethylbenzene
CID 122548106
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine?
The IUPAC name of (2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine (CID 134231556) is (2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine.
What is the SMILES notation for (2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine?
The canonical SMILES for (2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine is CCCCCCCCCCCCO[C@@H](CN)COCc1ccccc1.
What is the InChIKey of (2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine?
The InChIKey is DCRKXVJCBWIVED-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-14-17-25-22(18-23)20-24-19-21-15-12-11-13-16-21/h11-13,15-16,22H,2-10,14,17-20,23H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine?
(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine has a molecular weight of 349.56 g/mol, XLogP of 5.47, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine is sourced from PubChem (CID 134231556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).