2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline

C16H27BrN2O — CID 62912193

IUPAC2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline
SMILESCCCNC(C)c1ccc(N(C)C(C)COC)c(Br)c1
InChIInChI=1S/C16H27BrN2O/c1-6-9-18-13(3)14-7-8-16(15(17)10-14)19(4)12(2)11-20-5/h7-8,10,12-13,18H,6,9,11H2,1-5H3
InChIKeyPLLCWFOKRKEANW-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.98
Rot. Bonds8

About 2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline

2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline (PubChem CID 62912193) has the molecular formula C16H27BrN2O and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline
PubChem CID62912193
Molecular FormulaC16H27BrN2O
Molecular Weight343.31 g/mol
Exact Mass342.13
IUPAC Name2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline
SMILESCCCNC(C)c1ccc(N(C)C(C)COC)c(Br)c1
InChIInChI=1S/C16H27BrN2O/c1-6-9-18-13(3)14-7-8-16(15(17)10-14)19(4)12(2)11-20-5/h7-8,10,12-13,18H,6,9,11H2,1-5H3
InChIKeyPLLCWFOKRKEANW-UHFFFAOYSA-N
XLogP3.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.98
H-Bond Donors ≤ 51
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

2-bromo-4-[1-(ethylamino)ethyl]-N-(1-methoxypropan-2-yl)-N-methylaniline
CID 62912192
2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline
CID 63533861
1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol
CID 79388032
2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline
CID 62912370
5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol
CID 107200490
2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline
CID 63533743
N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62912795
2-bromo-4-[1-(ethylamino)ethyl]-N,N-dipropylaniline
CID 63532672
N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine
CID 63532594
N-[1-[3-bromo-4-(2-ethoxyethoxy)phenyl]ethyl]propan-1-amine
CID 55131505
2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910434
N-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine
CID 63533629

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline?
The IUPAC name of 2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline (CID 62912193) is 2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline.
What is the SMILES notation for 2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline?
The canonical SMILES for 2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline is CCCNC(C)c1ccc(N(C)C(C)COC)c(Br)c1.
What is the InChIKey of 2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline?
The InChIKey is PLLCWFOKRKEANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O/c1-6-9-18-13(3)14-7-8-16(15(17)10-14)19(4)12(2)11-20-5/h7-8,10,12-13,18H,6,9,11H2,1-5H3.
What are the key properties of 2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline?
2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline has a molecular weight of 343.31 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline is sourced from PubChem (CID 62912193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).