(1R,2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[[(4R)-4-methylhexyl]amino]butan-1-ol

C14H32N2O3 — CID 90299672

IUPAC(1R,2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[[(4R)-4-methylhexyl]amino]butan-1-ol
SMILESCC[C@@H](C)CCCN[C@H](O)[C@@H](NC(O)OC)C(C)C
InChIInChI=1S/C14H32N2O3/c1-6-11(4)8-7-9-15-13(17)12(10(2)3)16-14(18)19-5/h10-18H,6-9H2,1-5H3/t11-,12+,13-,14?/m1/s1
InChIKeyMWYDSCYVEOTGAF-RBKKPWLPSA-N
MW276.42 g/mol
LogP1.26
Rot. Bonds11

About (1R,2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[[(4R)-4-methylhexyl]amino]butan-1-ol

(1R,2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[[(4R)-4-methylhexyl]amino]butan-1-ol (PubChem CID 90299672) has the molecular formula C14H32N2O3 and a molecular weight of 276.42 g/mol. Its IUPAC name is (1R,2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[[(4R)-4-methylhexyl]amino]butan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[[(4R)-4-methylhexyl]amino]butan-1-ol
PubChem CID90299672
Molecular FormulaC14H32N2O3
Molecular Weight276.42 g/mol
Exact Mass276.24
IUPAC Name(1R,2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[[(4R)-4-methylhexyl]amino]butan-1-ol
SMILESCC[C@@H](C)CCCN[C@H](O)[C@@H](NC(O)OC)C(C)C
InChIInChI=1S/C14H32N2O3/c1-6-11(4)8-7-9-15-13(17)12(10(2)3)16-14(18)19-5/h10-18H,6-9H2,1-5H3/t11-,12+,13-,14?/m1/s1
InChIKeyMWYDSCYVEOTGAF-RBKKPWLPSA-N
XLogP1.26
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 51.26
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[[(4R)-4-methylhexyl]amino]butan-1-ol?
The IUPAC name of (1R,2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[[(4R)-4-methylhexyl]amino]butan-1-ol (CID 90299672) is (1R,2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[[(4R)-4-methylhexyl]amino]butan-1-ol.
What is the SMILES notation for (1R,2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[[(4R)-4-methylhexyl]amino]butan-1-ol?
The canonical SMILES for (1R,2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[[(4R)-4-methylhexyl]amino]butan-1-ol is CC[C@@H](C)CCCN[C@H](O)[C@@H](NC(O)OC)C(C)C.
What is the InChIKey of (1R,2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[[(4R)-4-methylhexyl]amino]butan-1-ol?
The InChIKey is MWYDSCYVEOTGAF-RBKKPWLPSA-N. The full InChI is InChI=1S/C14H32N2O3/c1-6-11(4)8-7-9-15-13(17)12(10(2)3)16-14(18)19-5/h10-18H,6-9H2,1-5H3/t11-,12+,13-,14?/m1/s1.
What are the key properties of (1R,2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[[(4R)-4-methylhexyl]amino]butan-1-ol?
(1R,2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[[(4R)-4-methylhexyl]amino]butan-1-ol has a molecular weight of 276.42 g/mol, XLogP of 1.26, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[[(4R)-4-methylhexyl]amino]butan-1-ol is sourced from PubChem (CID 90299672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).