1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol

C16H27BrN2O — CID 79388032

IUPAC1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol
SMILESCCCNC(C)c1ccc(N(C)CC(C)(C)O)c(Br)c1
InChIInChI=1S/C16H27BrN2O/c1-6-9-18-12(2)13-7-8-15(14(17)10-13)19(5)11-16(3,4)20/h7-8,10,12,18,20H,6,9,11H2,1-5H3
InChIKeyUIYPXJCBLVIREM-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.72
Rot. Bonds7

About 1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol

1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol (PubChem CID 79388032) has the molecular formula C16H27BrN2O and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol
PubChem CID79388032
Molecular FormulaC16H27BrN2O
Molecular Weight343.31 g/mol
Exact Mass342.13
IUPAC Name1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol
SMILESCCCNC(C)c1ccc(N(C)CC(C)(C)O)c(Br)c1
InChIInChI=1S/C16H27BrN2O/c1-6-9-18-12(2)13-7-8-15(14(17)10-13)19(5)11-16(3,4)20/h7-8,10,12,18,20H,6,9,11H2,1-5H3
InChIKeyUIYPXJCBLVIREM-UHFFFAOYSA-N
XLogP3.72
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol
CID 107200490
2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline
CID 62912193
2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline
CID 63533861
2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-pentylaniline
CID 63532676
(1R)-1-[3-bromo-4-[2,2-dimethylpropyl(methyl)amino]phenyl]ethanol
CID 63372756
2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline
CID 63533743
2-bromo-4-[1-(ethylamino)ethyl]-N,N-dipropylaniline
CID 63532672
N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62912795
N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine
CID 63532594
2-fluoro-N-methyl-N-propyl-4-[1-(propylamino)ethyl]aniline
CID 43284666
1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone
CID 79387300
N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine
CID 63533655

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol (CID 79388032) is 1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol is CCCNC(C)c1ccc(N(C)CC(C)(C)O)c(Br)c1.
What is the InChIKey of 1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol?
The InChIKey is UIYPXJCBLVIREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O/c1-6-9-18-12(2)13-7-8-15(14(17)10-13)19(5)11-16(3,4)20/h7-8,10,12,18,20H,6,9,11H2,1-5H3.
What are the key properties of 1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol?
1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol has a molecular weight of 343.31 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol is sourced from PubChem (CID 79388032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).