N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine

C17H28BrNO2 — CID 104827758

IUPACN-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
SMILESCCCOc1c(Br)cc(CNC(C)C(C)(C)C)cc1OC
InChIInChI=1S/C17H28BrNO2/c1-7-8-21-16-14(18)9-13(10-15(16)20-6)11-19-12(2)17(3,4)5/h9-10,12,19H,7-8,11H2,1-6H3
InChIKeyRZWFAADOWTZJTM-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.77
Rot. Bonds7

About N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine

N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine (PubChem CID 104827758) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
PubChem CID104827758
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC NameN-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
SMILESCCCOc1c(Br)cc(CNC(C)C(C)(C)C)cc1OC
InChIInChI=1S/C17H28BrNO2/c1-7-8-21-16-14(18)9-13(10-15(16)20-6)11-19-12(2)17(3,4)5/h9-10,12,19H,7-8,11H2,1-6H3
InChIKeyRZWFAADOWTZJTM-UHFFFAOYSA-N
XLogP4.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine
CID 62732798
(1S)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29227157
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]hydroxylamine
CID 82685518
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
1-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934145
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-cyclopropylpropan-1-amine
CID 115592741
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 29227314
1-[3-bromo-5-methoxy-4-(2-propoxyethoxy)phenyl]-N-methylmethanamine
CID 106449961
(2R)-N-[(3,5-dibromo-4-propoxyphenyl)methyl]butan-2-amine
CID 29223251
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241878
2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527860

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine?
The IUPAC name of N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine (CID 104827758) is N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine is CCCOc1c(Br)cc(CNC(C)C(C)(C)C)cc1OC.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine?
The InChIKey is RZWFAADOWTZJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-7-8-21-16-14(18)9-13(10-15(16)20-6)11-19-12(2)17(3,4)5/h9-10,12,19H,7-8,11H2,1-6H3.
What are the key properties of N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine?
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine has a molecular weight of 358.32 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 104827758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).