N-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine

C18H28BrNO — CID 66477448

IUPACN-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(Br)c1)C1C(C)(C)C1(C)C
InChIInChI=1S/C18H28BrNO/c1-7-10-20-15(16-17(2,3)18(16,4)5)12-8-9-14(21-6)13(19)11-12/h8-9,11,15-16,20H,7,10H2,1-6H3
InChIKeySXFJWVKDKBMMDZ-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.18
Rot. Bonds6

About N-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine

N-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine (PubChem CID 66477448) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
PubChem CID66477448
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC NameN-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(Br)c1)C1C(C)(C)C1(C)C
InChIInChI=1S/C18H28BrNO/c1-7-10-20-15(16-17(2,3)18(16,4)5)12-8-9-14(21-6)13(19)11-12/h8-9,11,15-16,20H,7,10H2,1-6H3
InChIKeySXFJWVKDKBMMDZ-UHFFFAOYSA-N
XLogP5.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 79747033
N-[(3-bromo-4-methoxyphenyl)-(4-bromophenyl)methyl]propan-1-amine
CID 43493875
N-[(5-fluoro-2-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 66476113
1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine
CID 114752425
N-[(3-chloro-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 66477445
1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 63503843
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
N-[1-(3-bromo-4-methoxyphenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 105013061
N-[(3-bromo-4-methoxyphenyl)-(3-methylphenyl)methyl]propan-1-amine
CID 43493872
N-[(3-ethylphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 105018792
N-[(3-bromo-4-methoxyphenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 43493838

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine (CID 66477448) is N-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine is CCCNC(c1ccc(OC)c(Br)c1)C1C(C)(C)C1(C)C.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine?
The InChIKey is SXFJWVKDKBMMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-7-10-20-15(16-17(2,3)18(16,4)5)12-8-9-14(21-6)13(19)11-12/h8-9,11,15-16,20H,7,10H2,1-6H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine?
N-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine has a molecular weight of 354.33 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine is sourced from PubChem (CID 66477448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).