N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine

C17H28BrNO3 — CID 66537474

IUPACN-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCOc1ccc(Br)c(CNCCCOC(C)C)c1OC(C)C
InChIInChI=1S/C17H28BrNO3/c1-12(2)21-10-6-9-19-11-14-15(18)7-8-16(20-5)17(14)22-13(3)4/h7-8,12-13,19H,6,9-11H2,1-5H3
InChIKeyWBBHEGJZZMZYAX-UHFFFAOYSA-N
MW374.32 g/mol
LogP4.15
Rot. Bonds10

About N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine

N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 66537474) has the molecular formula C17H28BrNO3 and a molecular weight of 374.32 g/mol. Its IUPAC name is N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
PubChem CID66537474
Molecular FormulaC17H28BrNO3
Molecular Weight374.32 g/mol
Exact Mass373.13
IUPAC NameN-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCOc1ccc(Br)c(CNCCCOC(C)C)c1OC(C)C
InChIInChI=1S/C17H28BrNO3/c1-12(2)21-10-6-9-19-11-14-15(18)7-8-16(20-5)17(14)22-13(3)4/h7-8,12-13,19H,6,9-11H2,1-5H3
InChIKeyWBBHEGJZZMZYAX-UHFFFAOYSA-N
XLogP4.15
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537297
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66537318
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66537304
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66537459
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66537469
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66537508
3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17209007
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine
CID 66537363
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-1-amine
CID 66537181
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine
CID 66537434
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538948
N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 115634734

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine (CID 66537474) is N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine is COc1ccc(Br)c(CNCCCOC(C)C)c1OC(C)C.
What is the InChIKey of N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is WBBHEGJZZMZYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO3/c1-12(2)21-10-6-9-19-11-14-15(18)7-8-16(20-5)17(14)22-13(3)4/h7-8,12-13,19H,6,9-11H2,1-5H3.
What are the key properties of N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 374.32 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 66537474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).