(2R)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]heptan-2-ol;methyl formate

C17H29NO4 — CID 153393632

IUPAC(2R)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]heptan-2-ol;methyl formate
SMILESCCCCC[C@@H](O)CN[C@H](CO)c1ccccc1.COC=O
InChIInChI=1S/C15H25NO2.C2H4O2/c1-2-3-5-10-14(18)11-16-15(12-17)13-8-6-4-7-9-13;1-4-2-3/h4,6-9,14-18H,2-3,5,10-12H2,1H3;2H,1H3/t14-,15-;/m1./s1
InChIKeyFRCARDOHHCCPAM-CTHHTMFSSA-N
MW311.42 g/mol
LogP2.04
Rot. Bonds10

About (2R)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]heptan-2-ol;methyl formate

(2R)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]heptan-2-ol;methyl formate (PubChem CID 153393632) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is (2R)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]heptan-2-ol;methyl formate.

Molecular Properties

Compound Name(2R)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]heptan-2-ol;methyl formate
PubChem CID153393632
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name(2R)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]heptan-2-ol;methyl formate
SMILESCCCCC[C@@H](O)CN[C@H](CO)c1ccccc1.COC=O
InChIInChI=1S/C15H25NO2.C2H4O2/c1-2-3-5-10-14(18)11-16-15(12-17)13-8-6-4-7-9-13;1-4-2-3/h4,6-9,14-18H,2-3,5,10-12H2,1H3;2H,1H3/t14-,15-;/m1./s1
InChIKeyFRCARDOHHCCPAM-CTHHTMFSSA-N
XLogP2.04
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-phenylhexylamino)propane-1,2-diol
CID 66176548
1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-phenylbutan-2-ol
CID 159072005
1-[(2-hydroxy-1-phenylethyl)amino]-3-(2-methoxyethoxy)propan-2-ol
CID 106989914
(2R)-2-(heptan-2-ylamino)-2-phenylethanol
CID 103788664
3-methyl-4-(1-phenylhexylamino)butan-1-ol
CID 66091324
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
(2R)-2-(3,3-dimethoxypropylamino)-2-phenylethanol
CID 24741569
N-methoxy-1-phenylhexan-1-amine
CID 82707077
1-anilinoheptan-2-ol
CID 114998464
1-(benzylamino)octan-2-ol
CID 71341698
1-(benzylamino)decan-2-ol
CID 42614665
N-(2-methoxypropyl)-1-phenylpentan-1-amine
CID 102696616

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]heptan-2-ol;methyl formate?
The IUPAC name of (2R)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]heptan-2-ol;methyl formate (CID 153393632) is (2R)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]heptan-2-ol;methyl formate.
What is the SMILES notation for (2R)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]heptan-2-ol;methyl formate?
The canonical SMILES for (2R)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]heptan-2-ol;methyl formate is CCCCC[C@@H](O)CN[C@H](CO)c1ccccc1.COC=O.
What is the InChIKey of (2R)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]heptan-2-ol;methyl formate?
The InChIKey is FRCARDOHHCCPAM-CTHHTMFSSA-N. The full InChI is InChI=1S/C15H25NO2.C2H4O2/c1-2-3-5-10-14(18)11-16-15(12-17)13-8-6-4-7-9-13;1-4-2-3/h4,6-9,14-18H,2-3,5,10-12H2,1H3;2H,1H3/t14-,15-;/m1./s1.
What are the key properties of (2R)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]heptan-2-ol;methyl formate?
(2R)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]heptan-2-ol;methyl formate has a molecular weight of 311.42 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]heptan-2-ol;methyl formate is sourced from PubChem (CID 153393632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).