(2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine

C25H37BrN2O2 — CID 121499163

IUPAC(2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine
SMILESCOc1ccc(CCN(C)CCC[C@](CN)(c2ccccc2Br)C(C)C)cc1OC
InChIInChI=1S/C25H37BrN2O2/c1-19(2)25(18-27,21-9-6-7-10-22(21)26)14-8-15-28(3)16-13-20-11-12-23(29-4)24(17-20)30-5/h6-7,9-12,17,19H,8,13-16,18,27H2,1-5H3/t25-/m1/s1
InChIKeyCCGVDLXGOBNOHB-RUZDIDTESA-N
MW477.49 g/mol
LogP5.27
Rot. Bonds12

About (2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine

(2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine (PubChem CID 121499163) has the molecular formula C25H37BrN2O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is (2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine.

Molecular Properties

Compound Name(2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine
PubChem CID121499163
Molecular FormulaC25H37BrN2O2
Molecular Weight477.49 g/mol
Exact Mass476.20
IUPAC Name(2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine
SMILESCOc1ccc(CCN(C)CCC[C@](CN)(c2ccccc2Br)C(C)C)cc1OC
InChIInChI=1S/C25H37BrN2O2/c1-19(2)25(18-27,21-9-6-7-10-22(21)26)14-8-15-28(3)16-13-20-11-12-23(29-4)24(17-20)30-5/h6-7,9-12,17,19H,8,13-16,18,27H2,1-5H3/t25-/m1/s1
InChIKeyCCGVDLXGOBNOHB-RUZDIDTESA-N
XLogP5.27
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine?
The IUPAC name of (2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine (CID 121499163) is (2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine.
What is the SMILES notation for (2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine?
The canonical SMILES for (2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine is COc1ccc(CCN(C)CCC[C@](CN)(c2ccccc2Br)C(C)C)cc1OC.
What is the InChIKey of (2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine?
The InChIKey is CCGVDLXGOBNOHB-RUZDIDTESA-N. The full InChI is InChI=1S/C25H37BrN2O2/c1-19(2)25(18-27,21-9-6-7-10-22(21)26)14-8-15-28(3)16-13-20-11-12-23(29-4)24(17-20)30-5/h6-7,9-12,17,19H,8,13-16,18,27H2,1-5H3/t25-/m1/s1.
What are the key properties of (2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine?
(2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine has a molecular weight of 477.49 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine is sourced from PubChem (CID 121499163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).