2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol

C17H30N2O — CID 155536283

IUPAC2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol
SMILESCCC[C@H](C)c1cc(CN(C)C)c(O)cc1CN(C)C
InChIInChI=1S/C17H30N2O/c1-7-8-13(2)16-9-15(12-19(5)6)17(20)10-14(16)11-18(3)4/h9-10,13,20H,7-8,11-12H2,1-6H3/t13-/m0/s1
InChIKeyYSCSMXXSNSPFMO-ZDUSSCGKSA-N
MW278.44 g/mol
LogP3.42
Rot. Bonds7

About 2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol

2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol (PubChem CID 155536283) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol.

Molecular Properties

Compound Name2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol
PubChem CID155536283
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol
SMILESCCC[C@H](C)c1cc(CN(C)C)c(O)cc1CN(C)C
InChIInChI=1S/C17H30N2O/c1-7-8-13(2)16-9-15(12-19(5)6)17(20)10-14(16)11-18(3)4/h9-10,13,20H,7-8,11-12H2,1-6H3/t13-/m0/s1
InChIKeyYSCSMXXSNSPFMO-ZDUSSCGKSA-N
XLogP3.42
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol?
The IUPAC name of 2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol (CID 155536283) is 2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol.
What is the SMILES notation for 2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol?
The canonical SMILES for 2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol is CCC[C@H](C)c1cc(CN(C)C)c(O)cc1CN(C)C.
What is the InChIKey of 2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol?
The InChIKey is YSCSMXXSNSPFMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H30N2O/c1-7-8-13(2)16-9-15(12-19(5)6)17(20)10-14(16)11-18(3)4/h9-10,13,20H,7-8,11-12H2,1-6H3/t13-/m0/s1.
What are the key properties of 2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol?
2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol has a molecular weight of 278.44 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(dimethylamino)methyl]-4-[(2S)-pentan-2-yl]phenol is sourced from PubChem (CID 155536283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).