1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol

C18H31NO4 — CID 3838159

IUPAC1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol
SMILESCCOCC(O)CN(Cc1ccccc1)CC(OCC)OCC
InChIInChI=1S/C18H31NO4/c1-4-21-15-17(20)13-19(12-16-10-8-7-9-11-16)14-18(22-5-2)23-6-3/h7-11,17-18,20H,4-6,12-15H2,1-3H3
InChIKeyIYJZGMPHHSHQMN-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.29
Rot. Bonds13

About 1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol

1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol (PubChem CID 3838159) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol
PubChem CID3838159
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol
SMILESCCOCC(O)CN(Cc1ccccc1)CC(OCC)OCC
InChIInChI=1S/C18H31NO4/c1-4-21-15-17(20)13-19(12-16-10-8-7-9-11-16)14-18(22-5-2)23-6-3/h7-11,17-18,20H,4-6,12-15H2,1-3H3
InChIKeyIYJZGMPHHSHQMN-UHFFFAOYSA-N
XLogP2.29
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[benzyl(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713638
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 95358395
(2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93163720
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
(2S)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
CID 93224322
1-[benzyl-(3-fluoro-2-hydroxypropyl)amino]-3-fluoropropan-2-ol
CID 18985341
(2R)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenylmethoxypropan-2-ol
CID 93160595
1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007539
(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164962
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162067
(2R)-1-[benzyl(3-methoxypropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93161480
1-[2,2-diethoxyethyl(thiophen-2-ylmethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 74226498

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol?
The IUPAC name of 1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol (CID 3838159) is 1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol.
What is the SMILES notation for 1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol?
The canonical SMILES for 1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol is CCOCC(O)CN(Cc1ccccc1)CC(OCC)OCC.
What is the InChIKey of 1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol?
The InChIKey is IYJZGMPHHSHQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-4-21-15-17(20)13-19(12-16-10-8-7-9-11-16)14-18(22-5-2)23-6-3/h7-11,17-18,20H,4-6,12-15H2,1-3H3.
What are the key properties of 1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol?
1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol has a molecular weight of 325.45 g/mol, XLogP of 2.29, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 3838159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).