N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine

C18H30BrNO — CID 107870844

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
SMILESCOc1ccc(Br)cc1CN(CCC(C)C)CCC(C)C
InChIInChI=1S/C18H30BrNO/c1-14(2)8-10-20(11-9-15(3)4)13-16-12-17(19)6-7-18(16)21-5/h6-7,12,14-15H,8-11,13H2,1-5H3
InChIKeyYXWRSSOCLLPBPV-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.35
Rot. Bonds9

About N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine

N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine (PubChem CID 107870844) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
PubChem CID107870844
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
SMILESCOc1ccc(Br)cc1CN(CCC(C)C)CCC(C)C
InChIInChI=1S/C18H30BrNO/c1-14(2)8-10-20(11-9-15(3)4)13-16-12-17(19)6-7-18(16)21-5/h6-7,12,14-15H,8-11,13H2,1-5H3
InChIKeyYXWRSSOCLLPBPV-UHFFFAOYSA-N
XLogP5.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline
CID 107869299
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2-[(5-bromo-2-methoxyphenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 30983525
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CID 63065906
2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetamide
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N-[(5-bromo-2-methoxyphenyl)methyl]-N-(2-methylpropyl)pentan-3-amine
CID 79483242
N-[(5-bromo-2-methoxyphenyl)methyl]-5-methylhexan-2-amine
CID 43087547
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2-dimethylbutan-1-amine
CID 54971591
3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 117040347
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CID 115666249
(2R)-4-(5-bromo-2-methoxyphenyl)butan-2-amine
CID 94231283
3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910382

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine (CID 107870844) is N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine is COc1ccc(Br)cc1CN(CCC(C)C)CCC(C)C.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine?
The InChIKey is YXWRSSOCLLPBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-14(2)8-10-20(11-9-15(3)4)13-16-12-17(19)6-7-18(16)21-5/h6-7,12,14-15H,8-11,13H2,1-5H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine?
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine has a molecular weight of 356.35 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine is sourced from PubChem (CID 107870844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).