(2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol

C16H27ClN2O3 — CID 28700914

IUPAC(2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol
SMILESCCOc1cc(CNCCNC[C@H](C)O)cc(Cl)c1OCC
InChIInChI=1S/C16H27ClN2O3/c1-4-21-15-9-13(8-14(17)16(15)22-5-2)11-19-7-6-18-10-12(3)20/h8-9,12,18-20H,4-7,10-11H2,1-3H3/t12-/m0/s1
InChIKeyJLYGXLAULXYHEN-LBPRGKRZSA-N
MW330.86 g/mol
LogP2.20
Rot. Bonds11

About (2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol

(2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol (PubChem CID 28700914) has the molecular formula C16H27ClN2O3 and a molecular weight of 330.86 g/mol. Its IUPAC name is (2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol
PubChem CID28700914
Molecular FormulaC16H27ClN2O3
Molecular Weight330.86 g/mol
Exact Mass330.17
IUPAC Name(2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol
SMILESCCOc1cc(CNCCNC[C@H](C)O)cc(Cl)c1OCC
InChIInChI=1S/C16H27ClN2O3/c1-4-21-15-9-13(8-14(17)16(15)22-5-2)11-19-7-6-18-10-12(3)20/h8-9,12,18-20H,4-7,10-11H2,1-3H3/t12-/m0/s1
InChIKeyJLYGXLAULXYHEN-LBPRGKRZSA-N
XLogP2.20
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]propan-2-ol
CID 4717439
(2R)-1-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997160
N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215598
2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214206
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209367
2-[2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]ethylamino]ethanol
CID 4721160
1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 17159735
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210555
(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
CID 40726533
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
CID 4717396
1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721294
N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine
CID 17214660

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol?
The IUPAC name of (2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol (CID 28700914) is (2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol is CCOc1cc(CNCCNC[C@H](C)O)cc(Cl)c1OCC.
What is the InChIKey of (2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol?
The InChIKey is JLYGXLAULXYHEN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27ClN2O3/c1-4-21-15-9-13(8-14(17)16(15)22-5-2)11-19-7-6-18-10-12(3)20/h8-9,12,18-20H,4-7,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol?
(2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol has a molecular weight of 330.86 g/mol, XLogP of 2.20, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol is sourced from PubChem (CID 28700914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).