N-[(3-bromophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine

C18H22BrNO — CID 3830432

IUPACN-[(3-bromophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
SMILESCOc1ccc(CCC(C)NCc2cccc(Br)c2)cc1
InChIInChI=1S/C18H22BrNO/c1-14(20-13-16-4-3-5-17(19)12-16)6-7-15-8-10-18(21-2)11-9-15/h3-5,8-12,14,20H,6-7,13H2,1-2H3
InChIKeyCDYLBYNFLUAGRB-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.57
Rot. Bonds7

About N-[(3-bromophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine

N-[(3-bromophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine (PubChem CID 3830432) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
PubChem CID3830432
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-[(3-bromophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
SMILESCOc1ccc(CCC(C)NCc2cccc(Br)c2)cc1
InChIInChI=1S/C18H22BrNO/c1-14(20-13-16-4-3-5-17(19)12-16)6-7-15-8-10-18(21-2)11-9-15/h3-5,8-12,14,20H,6-7,13H2,1-2H3
InChIKeyCDYLBYNFLUAGRB-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine (CID 3830432) is N-[(3-bromophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine is COc1ccc(CCC(C)NCc2cccc(Br)c2)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine?
The InChIKey is CDYLBYNFLUAGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-14(20-13-16-4-3-5-17(19)12-16)6-7-15-8-10-18(21-2)11-9-15/h3-5,8-12,14,20H,6-7,13H2,1-2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine?
N-[(3-bromophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine has a molecular weight of 348.28 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine is sourced from PubChem (CID 3830432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).