1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol

C16H28N2O2 — CID 62124541

IUPAC1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)c1ccc(CNC(C)C)cc1C
InChIInChI=1S/C16H28N2O2/c1-12(2)17-9-14-6-7-16(13(3)8-14)18(4)10-15(19)11-20-5/h6-8,12,15,17,19H,9-11H2,1-5H3
InChIKeyLPYLDUMZMNPFNE-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.94
Rot. Bonds8

About 1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol

1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol (PubChem CID 62124541) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol
PubChem CID62124541
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)c1ccc(CNC(C)C)cc1C
InChIInChI=1S/C16H28N2O2/c1-12(2)17-9-14-6-7-16(13(3)8-14)18(4)10-15(19)11-20-5/h6-8,12,15,17,19H,9-11H2,1-5H3
InChIKeyLPYLDUMZMNPFNE-UHFFFAOYSA-N
XLogP1.94
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-3-[N-methyl-2-[(propan-2-ylamino)methyl]anilino]propan-2-ol
CID 54994011
1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol
CID 81143872
N-butan-2-yl-N-(2-methoxyethyl)-2-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 62122949
1-[[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]methyl]cyclopentan-1-ol
CID 114950578
2-chloro-N-(1-methoxypropan-2-yl)-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 81149579
1-(2-amino-N,4,5-trimethylanilino)-3-methoxypropan-2-ol
CID 114281243
1-[(3,4-dimethylphenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62016738
1-[4-fluoro-2-[(1R)-1-hydroxyethyl]-N-methylanilino]-3-methoxypropan-2-ol
CID 63372729
1-[2-[1-(ethylamino)ethyl]-N-methylanilino]-3-methoxypropan-2-ol
CID 54994046
3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84754711
1-methoxy-3-[methyl-[3-methyl-5-[(2-methylpropylamino)methyl]-2-pyridinyl]amino]propan-2-ol
CID 80632443
(2R)-1-[(4-bromo-3-methylphenyl)methylamino]-3-methoxypropan-2-ol
CID 97044790

Frequently Asked Questions

What is the IUPAC name of 1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol (CID 62124541) is 1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol is COCC(O)CN(C)c1ccc(CNC(C)C)cc1C.
What is the InChIKey of 1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol?
The InChIKey is LPYLDUMZMNPFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-12(2)17-9-14-6-7-16(13(3)8-14)18(4)10-15(19)11-20-5/h6-8,12,15,17,19H,9-11H2,1-5H3.
What are the key properties of 1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol?
1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol has a molecular weight of 280.41 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol is sourced from PubChem (CID 62124541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).