1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine

C16H26BrNO — CID 63503843

IUPAC1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
SMILESCCCNC(c1ccc(OC)c(Br)c1)C(C)(C)CC
InChIInChI=1S/C16H26BrNO/c1-6-10-18-15(16(3,4)7-2)12-8-9-14(19-5)13(17)11-12/h8-9,11,15,18H,6-7,10H2,1-5H3
InChIKeyDZYWSJTVWNHDGP-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.93
Rot. Bonds7

About 1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine

1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine (PubChem CID 63503843) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
PubChem CID63503843
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
SMILESCCCNC(c1ccc(OC)c(Br)c1)C(C)(C)CC
InChIInChI=1S/C16H26BrNO/c1-6-10-18-15(16(3,4)7-2)12-8-9-14(19-5)13(17)11-12/h8-9,11,15,18H,6-7,10H2,1-5H3
InChIKeyDZYWSJTVWNHDGP-UHFFFAOYSA-N
XLogP4.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 104657719
N-[(3-bromo-4-methoxyphenyl)-(4-bromophenyl)methyl]propan-1-amine
CID 43493875
N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine
CID 104658111
N-[(3-bromo-4-methoxyphenyl)-(4-chlorophenyl)methyl]propan-1-amine
CID 43493876
1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 105005152
1-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 62679941
1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine
CID 114752425
N-[1-(3-bromo-4-methoxyphenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 105013061
N-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 66477448
2,2-dimethyl-1-naphthalen-2-yl-N-propylbutan-1-amine
CID 115851112
2,2-dimethyl-1-(4-methylphenyl)-N-propylbutan-1-amine
CID 63504197
1-(2,4-dimethoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 62679747

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine (CID 63503843) is 1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine is CCCNC(c1ccc(OC)c(Br)c1)C(C)(C)CC.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine?
The InChIKey is DZYWSJTVWNHDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-6-10-18-15(16(3,4)7-2)12-8-9-14(19-5)13(17)11-12/h8-9,11,15,18H,6-7,10H2,1-5H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine?
1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine has a molecular weight of 328.29 g/mol, XLogP of 4.93, 7 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)-2,2-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 63503843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).