1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine

C17H28BrNO — CID 115817712

IUPAC1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine
SMILESCOc1ccc(CC(N)CC(C)CC(C)(C)C)cc1Br
InChIInChI=1S/C17H28BrNO/c1-12(11-17(2,3)4)8-14(19)9-13-6-7-16(20-5)15(18)10-13/h6-7,10,12,14H,8-9,11,19H2,1-5H3
InChIKeySLIRECSMRYEDPD-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.79
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine

1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine (PubChem CID 115817712) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine
PubChem CID115817712
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine
SMILESCOc1ccc(CC(N)CC(C)CC(C)(C)C)cc1Br
InChIInChI=1S/C17H28BrNO/c1-12(11-17(2,3)4)8-14(19)9-13-6-7-16(20-5)15(18)10-13/h6-7,10,12,14H,8-9,11,19H2,1-5H3
InChIKeySLIRECSMRYEDPD-UHFFFAOYSA-N
XLogP4.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine
CID 115816480
2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene
CID 55197779
1-(3-bromo-4-methoxyphenyl)-3-(3,4-difluorophenyl)propan-2-amine
CID 115818090
1-(3-bromo-4-methoxyphenyl)-3-propan-2-yloxypropan-2-amine
CID 105110880
1-(3-bromo-4-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-amine
CID 62899973
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
1-(3-bromo-4-methoxyphenyl)nonan-2-amine
CID 115818004
2-bromo-4-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66035628
4,6,6-trimethyl-1-(4-propan-2-ylphenyl)heptan-2-amine
CID 115844097
1-(3-fluoro-4-methoxyphenyl)-4,4-dimethylpentan-2-amine
CID 63889804
1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine
CID 116661239
1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol
CID 103027436

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine (CID 115817712) is 1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine is COc1ccc(CC(N)CC(C)CC(C)(C)C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine?
The InChIKey is SLIRECSMRYEDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-12(11-17(2,3)4)8-14(19)9-13-6-7-16(20-5)15(18)10-13/h6-7,10,12,14H,8-9,11,19H2,1-5H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine?
1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine has a molecular weight of 342.32 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine is sourced from PubChem (CID 115817712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).