(2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol

C27H42N2O — CID 102174113

IUPAC(2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol
SMILESCCCCCCN(CCCCCC)C[C@H](N)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H42N2O/c1-3-5-7-15-21-29(22-16-8-6-4-2)23-26(28)27(30,24-17-11-9-12-18-24)25-19-13-10-14-20-25/h9-14,17-20,26,30H,3-8,15-16,21-23,28H2,1-2H3/t26-/m0/s1
InChIKeyVOQWVODXINTGHW-SANMLTNESA-N
MW410.65 g/mol
LogP5.71
Rot. Bonds15

About (2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol

(2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol (PubChem CID 102174113) has the molecular formula C27H42N2O and a molecular weight of 410.65 g/mol. Its IUPAC name is (2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol
PubChem CID102174113
Molecular FormulaC27H42N2O
Molecular Weight410.65 g/mol
Exact Mass410.33
IUPAC Name(2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol
SMILESCCCCCCN(CCCCCC)C[C@H](N)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H42N2O/c1-3-5-7-15-21-29(22-16-8-6-4-2)23-26(28)27(30,24-17-11-9-12-18-24)25-19-13-10-14-20-25/h9-14,17-20,26,30H,3-8,15-16,21-23,28H2,1-2H3/t26-/m0/s1
InChIKeyVOQWVODXINTGHW-SANMLTNESA-N
XLogP5.71
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine
CID 102052520
N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine
CID 174264549
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
N,N-diethylpentan-1-amine;1-phenylethanamine
CID 175350280
2-methyl-2-phenylnonan-3-amine
CID 63420123
1-N,1-N-dibutyl-3-methyl-2-phenylbutane-1,2-diamine
CID 43829754
2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate
CID 68615071
chloromethane;1-phenyltridecan-1-amine
CID 175245788
N-benzyl-N-propylhexan-1-amine
CID 123983090
2-[benzyl(nonyl)amino]ethanol
CID 63469962
N'-benzyl-N'-hexadecylethane-1,2-diamine
CID 22067437
3-ethyl-3-phenyltricosan-4-amine
CID 21316172

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol?
The IUPAC name of (2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol (CID 102174113) is (2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol.
What is the SMILES notation for (2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol?
The canonical SMILES for (2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol is CCCCCCN(CCCCCC)C[C@H](N)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol?
The InChIKey is VOQWVODXINTGHW-SANMLTNESA-N. The full InChI is InChI=1S/C27H42N2O/c1-3-5-7-15-21-29(22-16-8-6-4-2)23-26(28)27(30,24-17-11-9-12-18-24)25-19-13-10-14-20-25/h9-14,17-20,26,30H,3-8,15-16,21-23,28H2,1-2H3/t26-/m0/s1.
What are the key properties of (2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol?
(2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol has a molecular weight of 410.65 g/mol, XLogP of 5.71, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol is sourced from PubChem (CID 102174113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).